correctly spell "through"
This commit is contained in:
@ -78,7 +78,7 @@ description of the Python interface to LAMMPS, which wraps the C-style
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interface.
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interface.
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See the sample codes in examples/COUPLE/simple for examples of C++ and
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See the sample codes in examples/COUPLE/simple for examples of C++ and
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C and Fortran codes that invoke LAMMPS thru its library interface.
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C and Fortran codes that invoke LAMMPS through its library interface.
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Other examples in the COUPLE directory use coupling ideas discussed on
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Other examples in the COUPLE directory use coupling ideas discussed on
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the "Howto couple"_Howto_couple.html doc page.
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the "Howto couple"_Howto_couple.html doc page.
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@ -6917,7 +6917,7 @@ types. :dd
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{Invalid use of library file() function} :dt
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{Invalid use of library file() function} :dt
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This function is called thru the library interface. This
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This function is called through the library interface. This
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error should not occur. Contact the developers if it does. :dd
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error should not occur. Contact the developers if it does. :dd
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{Invalid value in set command} :dt
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{Invalid value in set command} :dt
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@ -82,7 +82,7 @@ Monte Carlo client code as the driver.
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The lammps_vasp dir shows how to couple LAMMPS as a client code
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The lammps_vasp dir shows how to couple LAMMPS as a client code
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running MD timestepping to VASP acting as a server providing quantum
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running MD timestepping to VASP acting as a server providing quantum
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DFT forces, thru a Python wrapper script on VASP.
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DFT forces, through a Python wrapper script on VASP.
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Here is how to launch a client and server code together for any of the
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Here is how to launch a client and server code together for any of the
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4 modes of message exchange that the "message"_message.html command
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4 modes of message exchange that the "message"_message.html command
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@ -50,7 +50,7 @@ In this scenario, the other code can be called as a library, as in
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(1), or it could be a stand-alone code, invoked by a system() call
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(1), or it could be a stand-alone code, invoked by a system() call
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made by the command (assuming your parallel machine allows one or more
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made by the command (assuming your parallel machine allows one or more
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processors to start up another program). In the latter case the
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processors to start up another program). In the latter case the
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stand-alone code could communicate with LAMMPS thru files that the
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stand-alone code could communicate with LAMMPS through files that the
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command writes and reads.
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command writes and reads.
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See the "Modify command"_Modify_command.html doc page for info on how
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See the "Modify command"_Modify_command.html doc page for info on how
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@ -87,7 +87,7 @@ commands to LAMMPS to execute, the same as if they were coming from an
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input script.
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input script.
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Via these functions, the calling code can read or generate a series of
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Via these functions, the calling code can read or generate a series of
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LAMMPS commands one or multiple at a time and pass it thru the library
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LAMMPS commands one or multiple at a time and pass it through the library
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interface to setup a problem and then run it in stages. The caller
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interface to setup a problem and then run it in stages. The caller
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can interleave the command function calls with operations it performs,
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can interleave the command function calls with operations it performs,
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calls to extract information from or set information within LAMMPS, or
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calls to extract information from or set information within LAMMPS, or
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@ -42,7 +42,7 @@ environment manipulations.
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Note that to update to a newer version of LAMMPS, you should typically
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Note that to update to a newer version of LAMMPS, you should typically
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uninstall the version you currently have, download a new installer,
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uninstall the version you currently have, download a new installer,
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and go thru the install procedure described above. I.e. the same
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and go through the install procedure described above. I.e. the same
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procedure for installing/updating most Windows programs. You can
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procedure for installing/updating most Windows programs. You can
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install multiple versions of LAMMPS (in different directories), but
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install multiple versions of LAMMPS (in different directories), but
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only the executable for the last-installed package will be found
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only the executable for the last-installed package will be found
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@ -40,7 +40,7 @@ General features :h4,link(general)
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syntax for defining and using variables and formulas
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syntax for defining and using variables and formulas
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syntax for looping over runs and breaking out of loops
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syntax for looping over runs and breaking out of loops
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run one or multiple simulations simultaneously (in parallel) from one script
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run one or multiple simulations simultaneously (in parallel) from one script
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build as library, invoke LAMMPS thru library interface or provided Python wrapper
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build as library, invoke LAMMPS through library interface or provided Python wrapper
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couple with other codes: LAMMPS calls other code, other code calls LAMMPS, umbrella code calls both :ul
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couple with other codes: LAMMPS calls other code, other code calls LAMMPS, umbrella code calls both :ul
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Particle and model types :h4,link(particle)
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Particle and model types :h4,link(particle)
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@ -15,7 +15,7 @@ functionality for setting up simulations and analyzing their output.
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Specifically, LAMMPS was not conceived and designed for:
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Specifically, LAMMPS was not conceived and designed for:
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being run thru a GUI
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being run through a GUI
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building molecular systems, or building molecular topologies
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building molecular systems, or building molecular topologies
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assign force-field coefficients automagically
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assign force-field coefficients automagically
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perform sophisticated analysis of your MD simulation
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perform sophisticated analysis of your MD simulation
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@ -15,7 +15,7 @@ things that are possible when Python wraps LAMMPS. If you create your
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own scripts, send them to us and we can include them in the LAMMPS
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own scripts, send them to us and we can include them in the LAMMPS
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distribution.
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distribution.
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trivial.py, read/run a LAMMPS input script thru Python,
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trivial.py, read/run a LAMMPS input script through Python,
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demo.py, invoke various LAMMPS library interface routines,
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demo.py, invoke various LAMMPS library interface routines,
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simple.py, run in parallel, similar to examples/COUPLE/simple/simple.cpp,
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simple.py, run in parallel, similar to examples/COUPLE/simple/simple.cpp,
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split.py, same as simple.py but running in parallel on a subset of procs,
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split.py, same as simple.py but running in parallel on a subset of procs,
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@ -31,7 +31,7 @@ language is, and that it can be run interactively, enabling rapid
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development and debugging. If you use it to mostly invoke costly
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development and debugging. If you use it to mostly invoke costly
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operations within LAMMPS, such as running a simulation for a
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operations within LAMMPS, such as running a simulation for a
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reasonable number of timesteps, then the overhead cost of invoking
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reasonable number of timesteps, then the overhead cost of invoking
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LAMMPS thru Python will be negligible.
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LAMMPS through Python will be negligible.
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The Python wrapper for LAMMPS uses the "ctypes" package in Python,
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The Python wrapper for LAMMPS uses the "ctypes" package in Python,
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which auto-generates the interface code needed between Python and a
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which auto-generates the interface code needed between Python and a
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@ -32,7 +32,7 @@ first importing from the lammps.py file:
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>>> from ctypes import CDLL
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>>> from ctypes import CDLL
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>>> CDLL("liblammps.so") :pre
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>>> CDLL("liblammps.so") :pre
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If an error occurs, carefully go thru the steps on the
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If an error occurs, carefully go through the steps on the
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"Build_basics"_Build_basics.html doc page about building a shared
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"Build_basics"_Build_basics.html doc page about building a shared
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library and the "Python_install"_Python_install.html doc page about
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library and the "Python_install"_Python_install.html doc page about
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insuring Python can find the necessary two files it needs.
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insuring Python can find the necessary two files it needs.
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@ -37,7 +37,7 @@ they can be used to measure properties of a system.
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This compute calculates the 3 components of the angular momentum
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This compute calculates the 3 components of the angular momentum
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vector for each chunk, due to the velocity/momentum of the individual
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vector for each chunk, due to the velocity/momentum of the individual
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atoms in the chunk around the center-of-mass of the chunk. The
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atoms in the chunk around the center-of-mass of the chunk. The
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calculation includes all effects due to atoms passing thru periodic
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calculation includes all effects due to atoms passing through periodic
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boundaries.
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boundaries.
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Note that only atoms in the specified group contribute to the
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Note that only atoms in the specified group contribute to the
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@ -22,7 +22,7 @@ compute 1 all com :pre
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[Description:]
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[Description:]
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Define a computation that calculates the center-of-mass of the group
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Define a computation that calculates the center-of-mass of the group
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of atoms, including all effects due to atoms passing thru periodic
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of atoms, including all effects due to atoms passing through periodic
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boundaries.
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boundaries.
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A vector of three quantities is calculated by this compute, which
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A vector of three quantities is calculated by this compute, which
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@ -35,7 +35,7 @@ doc pages for details of how chunks can be defined and examples of how
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they can be used to measure properties of a system.
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they can be used to measure properties of a system.
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This compute calculates the x,y,z coordinates of the center-of-mass
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This compute calculates the x,y,z coordinates of the center-of-mass
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for each chunk, which includes all effects due to atoms passing thru
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for each chunk, which includes all effects due to atoms passing through
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periodic boundaries.
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periodic boundaries.
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Note that only atoms in the specified group contribute to the
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Note that only atoms in the specified group contribute to the
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@ -38,7 +38,7 @@ they can be used to measure properties of a system.
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This compute calculates the x,y,z coordinates of the dipole vector
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This compute calculates the x,y,z coordinates of the dipole vector
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and the total dipole moment for each chunk, which includes all effects
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and the total dipole moment for each chunk, which includes all effects
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due to atoms passing thru periodic boundaries. For chunks with a net
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due to atoms passing through periodic boundaries. For chunks with a net
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charge the resulting dipole is made position independent by subtracting
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charge the resulting dipole is made position independent by subtracting
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the position vector of the center of mass or geometric center times the
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the position vector of the center of mass or geometric center times the
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net charge from the computed dipole vector.
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net charge from the computed dipole vector.
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@ -29,7 +29,7 @@ compute 1 all displace/atom refresh myVar :pre
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Define a computation that calculates the current displacement of each
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Define a computation that calculates the current displacement of each
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atom in the group from its original (reference) coordinates, including
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atom in the group from its original (reference) coordinates, including
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all effects due to atoms passing thru periodic boundaries.
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all effects due to atoms passing through periodic boundaries.
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A vector of four quantities per atom is calculated by this compute.
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A vector of four quantities per atom is calculated by this compute.
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The first 3 elements of the vector are the dx,dy,dz displacements.
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The first 3 elements of the vector are the dx,dy,dz displacements.
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@ -22,7 +22,7 @@ compute 1 molecule gyration :pre
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[Description:]
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[Description:]
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Define a computation that calculates the radius of gyration Rg of the
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Define a computation that calculates the radius of gyration Rg of the
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group of atoms, including all effects due to atoms passing thru
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group of atoms, including all effects due to atoms passing through
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periodic boundaries.
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periodic boundaries.
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Rg is a measure of the size of the group of atoms, and is computed as
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Rg is a measure of the size of the group of atoms, and is computed as
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@ -40,7 +40,7 @@ doc pages for details of how chunks can be defined and examples of how
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they can be used to measure properties of a system.
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they can be used to measure properties of a system.
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|
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This compute calculates the radius of gyration Rg for each chunk,
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This compute calculates the radius of gyration Rg for each chunk,
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which includes all effects due to atoms passing thru periodic
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which includes all effects due to atoms passing through periodic
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boundaries.
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boundaries.
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|
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Rg is a measure of the size of a chunk, and is computed by this
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Rg is a measure of the size of a chunk, and is computed by this
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@ -36,7 +36,7 @@ they can be used to measure properties of a system.
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|
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This compute calculates the 6 components of the symmetric inertia
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This compute calculates the 6 components of the symmetric inertia
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tensor for each chunk, ordered Ixx,Iyy,Izz,Ixy,Iyz,Ixz. The
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tensor for each chunk, ordered Ixx,Iyy,Izz,Ixy,Iyz,Ixz. The
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calculation includes all effects due to atoms passing thru periodic
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calculation includes all effects due to atoms passing through periodic
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boundaries.
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boundaries.
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|
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Note that only atoms in the specified group contribute to the
|
Note that only atoms in the specified group contribute to the
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@ -29,7 +29,7 @@ compute 1 upper msd com yes average yes :pre
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|
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Define a computation that calculates the mean-squared displacement
|
Define a computation that calculates the mean-squared displacement
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(MSD) of the group of atoms, including all effects due to atoms
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(MSD) of the group of atoms, including all effects due to atoms
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passing thru periodic boundaries. For computation of the non-Gaussian
|
passing through periodic boundaries. For computation of the non-Gaussian
|
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parameter of mean-squared displacement, see the "compute
|
parameter of mean-squared displacement, see the "compute
|
||||||
msd/nongauss"_compute_msd_nongauss.html command.
|
msd/nongauss"_compute_msd_nongauss.html command.
|
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|
|
||||||
|
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@ -38,7 +38,7 @@ Four quantities are calculated by this compute for each chunk. The
|
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first 3 quantities are the squared dx,dy,dz displacements of the
|
first 3 quantities are the squared dx,dy,dz displacements of the
|
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center-of-mass. The 4th component is the total squared displacement,
|
center-of-mass. The 4th component is the total squared displacement,
|
||||||
i.e. (dx*dx + dy*dy + dz*dz) of the center-of-mass. These
|
i.e. (dx*dx + dy*dy + dz*dz) of the center-of-mass. These
|
||||||
calculations include all effects due to atoms passing thru periodic
|
calculations include all effects due to atoms passing through periodic
|
||||||
boundaries.
|
boundaries.
|
||||||
|
|
||||||
Note that only atoms in the specified group contribute to the
|
Note that only atoms in the specified group contribute to the
|
||||||
|
|||||||
@ -28,7 +28,7 @@ compute 1 upper msd/nongauss com yes :pre
|
|||||||
|
|
||||||
Define a computation that calculates the mean-squared displacement
|
Define a computation that calculates the mean-squared displacement
|
||||||
(MSD) and non-Gaussian parameter (NGP) of the group of atoms,
|
(MSD) and non-Gaussian parameter (NGP) of the group of atoms,
|
||||||
including all effects due to atoms passing thru periodic boundaries.
|
including all effects due to atoms passing through periodic boundaries.
|
||||||
|
|
||||||
A vector of three quantities is calculated by this compute. The first
|
A vector of three quantities is calculated by this compute. The first
|
||||||
element of the vector is the total squared dx,dy,dz displacements
|
element of the vector is the total squared dx,dy,dz displacements
|
||||||
|
|||||||
@ -38,7 +38,7 @@ This compute calculates the 3 components of the angular velocity
|
|||||||
vector for each chunk, via the formula L = Iw where L is the angular
|
vector for each chunk, via the formula L = Iw where L is the angular
|
||||||
momentum vector of the chunk, I is its moment of inertia tensor, and w
|
momentum vector of the chunk, I is its moment of inertia tensor, and w
|
||||||
is omega = angular velocity of the chunk. The calculation includes
|
is omega = angular velocity of the chunk. The calculation includes
|
||||||
all effects due to atoms passing thru periodic boundaries.
|
all effects due to atoms passing through periodic boundaries.
|
||||||
|
|
||||||
Note that only atoms in the specified group contribute to the
|
Note that only atoms in the specified group contribute to the
|
||||||
calculation. The "compute chunk/atom"_compute_chunk_atom.html command
|
calculation. The "compute chunk/atom"_compute_chunk_atom.html command
|
||||||
|
|||||||
@ -107,7 +107,7 @@ mass (COM) of the body. The {x}, {y}, {z} attributes write the COM
|
|||||||
"unscaled", in the appropriate distance "units"_units.html (Angstroms,
|
"unscaled", in the appropriate distance "units"_units.html (Angstroms,
|
||||||
sigma, etc). Use {xu}, {yu}, {zu} if you want the COM "unwrapped" by
|
sigma, etc). Use {xu}, {yu}, {zu} if you want the COM "unwrapped" by
|
||||||
the image flags for each body. Unwrapped means that if the body
|
the image flags for each body. Unwrapped means that if the body
|
||||||
COM has passed thru a periodic boundary one or more times, the value
|
COM has passed through a periodic boundary one or more times, the value
|
||||||
is generated what the COM coordinate would be if it had not been
|
is generated what the COM coordinate would be if it had not been
|
||||||
wrapped back into the periodic box.
|
wrapped back into the periodic box.
|
||||||
|
|
||||||
|
|||||||
@ -37,7 +37,7 @@ they can be used to measure properties of a system.
|
|||||||
This compute calculates the 3 components of the torque vector for eqch
|
This compute calculates the 3 components of the torque vector for eqch
|
||||||
chunk, due to the forces on the individual atoms in the chunk around
|
chunk, due to the forces on the individual atoms in the chunk around
|
||||||
the center-of-mass of the chunk. The calculation includes all effects
|
the center-of-mass of the chunk. The calculation includes all effects
|
||||||
due to atoms passing thru periodic boundaries.
|
due to atoms passing through periodic boundaries.
|
||||||
|
|
||||||
Note that only atoms in the specified group contribute to the
|
Note that only atoms in the specified group contribute to the
|
||||||
calculation. The "compute chunk/atom"_compute_chunk_atom.html command
|
calculation. The "compute chunk/atom"_compute_chunk_atom.html command
|
||||||
|
|||||||
@ -83,7 +83,7 @@ used in such a way that the displacement of a particular atom is the
|
|||||||
same, regardless of how many processors are being used.
|
same, regardless of how many processors are being used.
|
||||||
|
|
||||||
The {rotate} style rotates each atom in the group by the angle {theta}
|
The {rotate} style rotates each atom in the group by the angle {theta}
|
||||||
around a rotation axis {R} = (Rx,Ry,Rz) that goes thru a point {P} =
|
around a rotation axis {R} = (Rx,Ry,Rz) that goes through a point {P} =
|
||||||
(Px,Py,Pz). The direction of rotation for the atoms around the
|
(Px,Py,Pz). The direction of rotation for the atoms around the
|
||||||
rotation axis is consistent with the right-hand rule: if your
|
rotation axis is consistent with the right-hand rule: if your
|
||||||
right-hand thumb points along {R}, then your fingers wrap around the
|
right-hand thumb points along {R}, then your fingers wrap around the
|
||||||
|
|||||||
@ -312,7 +312,7 @@ so that any machine which supports XDR should be able to read them.
|
|||||||
The number of atoms per snapshot cannot change with the {xtc} style.
|
The number of atoms per snapshot cannot change with the {xtc} style.
|
||||||
The {unwrap} option of the "dump_modify"_dump_modify.html command allows
|
The {unwrap} option of the "dump_modify"_dump_modify.html command allows
|
||||||
XTC coordinates to be written "unwrapped" by the image flags for each
|
XTC coordinates to be written "unwrapped" by the image flags for each
|
||||||
atom. Unwrapped means that if the atom has passed thru a periodic
|
atom. Unwrapped means that if the atom has passed through a periodic
|
||||||
boundary one or more times, the value is printed for what the
|
boundary one or more times, the value is printed for what the
|
||||||
coordinate would be if it had not been wrapped back into the periodic
|
coordinate would be if it had not been wrapped back into the periodic
|
||||||
box. Note that these coordinates may thus be far outside the box size
|
box. Note that these coordinates may thus be far outside the box size
|
||||||
@ -534,7 +534,7 @@ on the "Howto triclinic"_Howto_triclinic.html doc page.
|
|||||||
|
|
||||||
Use {xu}, {yu}, {zu} if you want the coordinates "unwrapped" by the
|
Use {xu}, {yu}, {zu} if you want the coordinates "unwrapped" by the
|
||||||
image flags for each atom. Unwrapped means that if the atom has
|
image flags for each atom. Unwrapped means that if the atom has
|
||||||
passed thru a periodic boundary one or more times, the value is
|
passed through a periodic boundary one or more times, the value is
|
||||||
printed for what the coordinate would be if it had not been wrapped
|
printed for what the coordinate would be if it had not been wrapped
|
||||||
back into the periodic box. Note that using {xu}, {yu}, {zu} means
|
back into the periodic box. Note that using {xu}, {yu}, {zu} means
|
||||||
that the coordinate values may be far outside the box bounds printed
|
that the coordinate values may be far outside the box bounds printed
|
||||||
|
|||||||
@ -344,7 +344,7 @@ The {image} keyword applies only to the dump {atom} style. If the
|
|||||||
image value is {yes}, 3 flags are appended to each atom's coords which
|
image value is {yes}, 3 flags are appended to each atom's coords which
|
||||||
are the absolute box image of the atom in each dimension. For
|
are the absolute box image of the atom in each dimension. For
|
||||||
example, an x image flag of -2 with a normalized coord of 0.5 means
|
example, an x image flag of -2 with a normalized coord of 0.5 means
|
||||||
the atom is in the center of the box, but has passed thru the box
|
the atom is in the center of the box, but has passed through the box
|
||||||
boundary 2 times and is really 2 box lengths to the left of its
|
boundary 2 times and is really 2 box lengths to the left of its
|
||||||
current coordinate. Note that for dump style {custom} these various
|
current coordinate. Note that for dump style {custom} these various
|
||||||
values can be printed in the dump file by using the appropriate atom
|
values can be printed in the dump file by using the appropriate atom
|
||||||
@ -622,7 +622,7 @@ threshold criterion is met. Otherwise it is not met.
|
|||||||
|
|
||||||
The {unwrap} keyword only applies to the dump {dcd} and {xtc} styles.
|
The {unwrap} keyword only applies to the dump {dcd} and {xtc} styles.
|
||||||
If set to {yes}, coordinates will be written "unwrapped" by the image
|
If set to {yes}, coordinates will be written "unwrapped" by the image
|
||||||
flags for each atom. Unwrapped means that if the atom has passed thru
|
flags for each atom. Unwrapped means that if the atom has passed through
|
||||||
a periodic boundary one or more times, the value is printed for what
|
a periodic boundary one or more times, the value is printed for what
|
||||||
the coordinate would be if it had not been wrapped back into the
|
the coordinate would be if it had not been wrapped back into the
|
||||||
periodic box. Note that these coordinates may thus be far outside the
|
periodic box. Note that these coordinates may thus be far outside the
|
||||||
|
|||||||
@ -241,7 +241,7 @@ first bin and values > {hi} are counted in the last bin. If {beyond}
|
|||||||
is set to {extend} then two extra bins are created, so that there are
|
is set to {extend} then two extra bins are created, so that there are
|
||||||
Nbins+2 total bins. Values < {lo} are counted in the first bin and
|
Nbins+2 total bins. Values < {lo} are counted in the first bin and
|
||||||
values > {hi} are counted in the last bin (Nbins+1). Values between
|
values > {hi} are counted in the last bin (Nbins+1). Values between
|
||||||
{lo} and {hi} (inclusive) are counted in bins 2 thru Nbins+1. The
|
{lo} and {hi} (inclusive) are counted in bins 2 through Nbins+1. The
|
||||||
"coordinate" stored and printed for these two extra bins is {lo} and
|
"coordinate" stored and printed for these two extra bins is {lo} and
|
||||||
{hi}.
|
{hi}.
|
||||||
|
|
||||||
|
|||||||
@ -56,7 +56,7 @@ by other fixes (e.g. "fix meso"_fix_meso.html, "fix
|
|||||||
meso/stationary"_fix_meso_stationary.html), since that will change their
|
meso/stationary"_fix_meso_stationary.html), since that will change their
|
||||||
positions and velocities twice.
|
positions and velocities twice.
|
||||||
|
|
||||||
NOTE: As particles move due to this fix, they will pass thru periodic
|
NOTE: As particles move due to this fix, they will pass through periodic
|
||||||
boundaries and be remapped to the other side of the simulation box,
|
boundaries and be remapped to the other side of the simulation box,
|
||||||
just as they would during normal time integration (e.g. via the "fix
|
just as they would during normal time integration (e.g. via the "fix
|
||||||
meso"_fix_meso.html command). It is up to you to decide whether periodic
|
meso"_fix_meso.html command). It is up to you to decide whether periodic
|
||||||
@ -126,7 +126,7 @@ variable v equal v_omega*($A-cwiggle(0.0,$A,$T))
|
|||||||
fix 1 boundary move variable v_x NULL NULL v_v NULL NULL :pre
|
fix 1 boundary move variable v_x NULL NULL v_v NULL NULL :pre
|
||||||
|
|
||||||
The {rotate} style rotates particles around a rotation axis {R} =
|
The {rotate} style rotates particles around a rotation axis {R} =
|
||||||
(Rx,Ry,Rz) that goes thru a point {P} = (Px,Py,Pz). The {period} of
|
(Rx,Ry,Rz) that goes through a point {P} = (Px,Py,Pz). The {period} of
|
||||||
the rotation is also specified. The direction of rotation for the
|
the rotation is also specified. The direction of rotation for the
|
||||||
particles around the rotation axis is consistent with the right-hand
|
particles around the rotation axis is consistent with the right-hand
|
||||||
rule: if your right-hand thumb points along {R}, then your fingers wrap
|
rule: if your right-hand thumb points along {R}, then your fingers wrap
|
||||||
|
|||||||
@ -51,7 +51,7 @@ integrated by other fixes (e.g. "fix nve"_fix_nve.html, "fix
|
|||||||
nvt"_fix_nh.html), since that will change their positions and
|
nvt"_fix_nh.html), since that will change their positions and
|
||||||
velocities twice.
|
velocities twice.
|
||||||
|
|
||||||
NOTE: As atoms move due to this fix, they will pass thru periodic
|
NOTE: As atoms move due to this fix, they will pass through periodic
|
||||||
boundaries and be remapped to the other side of the simulation box,
|
boundaries and be remapped to the other side of the simulation box,
|
||||||
just as they would during normal time integration (e.g. via the "fix
|
just as they would during normal time integration (e.g. via the "fix
|
||||||
nve"_fix_nve.html command). It is up to you to decide whether
|
nve"_fix_nve.html command). It is up to you to decide whether
|
||||||
@ -121,7 +121,7 @@ variable v equal v_omega*($A-cwiggle(0.0,$A,$T))
|
|||||||
fix 1 boundary move variable v_x NULL NULL v_v NULL NULL :pre
|
fix 1 boundary move variable v_x NULL NULL v_v NULL NULL :pre
|
||||||
|
|
||||||
The {rotate} style rotates atoms around a rotation axis {R} =
|
The {rotate} style rotates atoms around a rotation axis {R} =
|
||||||
(Rx,Ry,Rz) that goes thru a point {P} = (Px,Py,Pz). The {period} of
|
(Rx,Ry,Rz) that goes through a point {P} = (Px,Py,Pz). The {period} of
|
||||||
the rotation is also specified. The direction of rotation for the
|
the rotation is also specified. The direction of rotation for the
|
||||||
atoms around the rotation axis is consistent with the right-hand rule:
|
atoms around the rotation axis is consistent with the right-hand rule:
|
||||||
if your right-hand thumb points along {R}, then your fingers wrap
|
if your right-hand thumb points along {R}, then your fingers wrap
|
||||||
|
|||||||
@ -117,7 +117,7 @@ Lamda cannot be smaller than 0.6 * hgrid, else an error is generated
|
|||||||
SRD particles are bounded by Vmax, which is set so that an SRD
|
SRD particles are bounded by Vmax, which is set so that an SRD
|
||||||
particle will not advect further than Dmax = 4*lamda in dt_SRD. This
|
particle will not advect further than Dmax = 4*lamda in dt_SRD. This
|
||||||
means that roughly speaking, Dmax should not be larger than a big
|
means that roughly speaking, Dmax should not be larger than a big
|
||||||
particle diameter, else SRDs may pass thru big particles without
|
particle diameter, else SRDs may pass through big particles without
|
||||||
colliding. A warning is generated if this is the case.
|
colliding. A warning is generated if this is the case.
|
||||||
|
|
||||||
Collisions between SRD particles and big particles or walls are
|
Collisions between SRD particles and big particles or walls are
|
||||||
|
|||||||
@ -41,7 +41,7 @@ fix top all wall/reflect zhi v_pressdown :pre
|
|||||||
[Description:]
|
[Description:]
|
||||||
|
|
||||||
Bound the simulation with one or more walls which reflect particles
|
Bound the simulation with one or more walls which reflect particles
|
||||||
in the specified group when they attempt to move thru them.
|
in the specified group when they attempt to move through them.
|
||||||
|
|
||||||
Reflection means that if an atom moves outside the wall on a timestep
|
Reflection means that if an atom moves outside the wall on a timestep
|
||||||
by a distance delta (e.g. due to "fix nve"_fix_nve.html), then it is
|
by a distance delta (e.g. due to "fix nve"_fix_nve.html), then it is
|
||||||
|
|||||||
@ -107,7 +107,7 @@ print "ALL DONE" :pre
|
|||||||
|
|
||||||
Here is an example of a double loop which uses the if and
|
Here is an example of a double loop which uses the if and
|
||||||
"jump"_jump.html commands to break out of the inner loop when a
|
"jump"_jump.html commands to break out of the inner loop when a
|
||||||
condition is met, then continues iterating thru the outer loop.
|
condition is met, then continues iterating through the outer loop.
|
||||||
|
|
||||||
label loopa
|
label loopa
|
||||||
variable a loop 5
|
variable a loop 5
|
||||||
|
|||||||
@ -100,7 +100,7 @@ print "ALL DONE" :pre
|
|||||||
|
|
||||||
Here is an example of a double loop which uses the if and
|
Here is an example of a double loop which uses the if and
|
||||||
"jump"_jump.html commands to break out of the inner loop when a
|
"jump"_jump.html commands to break out of the inner loop when a
|
||||||
condition is met, then continues iterating thru the outer loop.
|
condition is met, then continues iterating through the outer loop.
|
||||||
|
|
||||||
label loopa
|
label loopa
|
||||||
variable a loop 5
|
variable a loop 5
|
||||||
|
|||||||
@ -82,12 +82,12 @@ coordinates:
|
|||||||
|
|
||||||
where the first term is the sum of all non-bonded "pairwise
|
where the first term is the sum of all non-bonded "pairwise
|
||||||
interactions"_pair_style.html including "long-range Coulombic
|
interactions"_pair_style.html including "long-range Coulombic
|
||||||
interactions"_kspace_style.html, the 2nd thru 5th terms are
|
interactions"_kspace_style.html, the 2nd through 5th terms are
|
||||||
"bond"_bond_style.html, "angle"_angle_style.html,
|
"bond"_bond_style.html, "angle"_angle_style.html,
|
||||||
"dihedral"_dihedral_style.html, and "improper"_improper_style.html
|
"dihedral"_dihedral_style.html, and "improper"_improper_style.html
|
||||||
interactions respectively, and the last term is energy due to
|
interactions respectively, and the last term is energy due to
|
||||||
"fixes"_fix.html which can act as constraints or apply force to atoms,
|
"fixes"_fix.html which can act as constraints or apply force to atoms,
|
||||||
such as thru interaction with a wall. See the discussion below about
|
such as through interaction with a wall. See the discussion below about
|
||||||
how fix commands affect minimization.
|
how fix commands affect minimization.
|
||||||
|
|
||||||
The starting point for the minimization is the current configuration
|
The starting point for the minimization is the current configuration
|
||||||
|
|||||||
@ -79,7 +79,7 @@ and after such a LAMMPS run.
|
|||||||
Here is an example of running a series of simulations using the next
|
Here is an example of running a series of simulations using the next
|
||||||
command with an {index}-style variable. If this input script is named
|
command with an {index}-style variable. If this input script is named
|
||||||
in.polymer, 8 simulations would be run using data files from
|
in.polymer, 8 simulations would be run using data files from
|
||||||
directories run1 thru run8.
|
directories run1 through run8.
|
||||||
|
|
||||||
variable d index run1 run2 run3 run4 run5 run6 run7 run8
|
variable d index run1 run2 run3 run4 run5 run6 run7 run8
|
||||||
shell cd $d
|
shell cd $d
|
||||||
@ -114,7 +114,7 @@ jump in.script :pre
|
|||||||
|
|
||||||
Here is an example of a double loop which uses the "if"_if.html and
|
Here is an example of a double loop which uses the "if"_if.html and
|
||||||
"jump"_jump.html commands to break out of the inner loop when a
|
"jump"_jump.html commands to break out of the inner loop when a
|
||||||
condition is met, then continues iterating thru the outer loop.
|
condition is met, then continues iterating through the outer loop.
|
||||||
|
|
||||||
label loopa
|
label loopa
|
||||||
variable a loop 5
|
variable a loop 5
|
||||||
|
|||||||
@ -298,7 +298,7 @@ variable dysame equal 5*sin(2*PI*elaplong*dt/100)
|
|||||||
region 2 sphere 10.0 10.0 0.0 5 move NULL v_dy NULL :pre
|
region 2 sphere 10.0 10.0 0.0 5 move NULL v_dy NULL :pre
|
||||||
|
|
||||||
The {rotate} keyword rotates the region around a rotation axis {R} =
|
The {rotate} keyword rotates the region around a rotation axis {R} =
|
||||||
(Rx,Ry,Rz) that goes thru a point {P} = (Px,Py,Pz). The rotation
|
(Rx,Ry,Rz) that goes through a point {P} = (Px,Py,Pz). The rotation
|
||||||
angle is calculated, presumably as a function of time, by a variable
|
angle is calculated, presumably as a function of time, by a variable
|
||||||
specified as v_theta, where theta is the variable name. The variable
|
specified as v_theta, where theta is the variable name. The variable
|
||||||
should generate its result in radians. The direction of rotation for
|
should generate its result in radians. The direction of rotation for
|
||||||
|
|||||||
Reference in New Issue
Block a user