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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1834 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-05-16 19:46:59 +00:00
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commit 906aa9a045
4 changed files with 21 additions and 11 deletions
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5
doc/Section_history.html
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@ -31,11 +31,10 @@ GranFlow for granular materials.
are being worked on; some haven't been implemented because of lack of
time or interest; others are just a lot of work!
</P>
<UL><LI>Monte Carlo bond-swapping for polymers (was in Fortran LAMMPS)
<LI>torsional shear boundary conditions and temperature calculation
<LI>NPT with changing box shape (Parinello-Rahman)
<UL><LI>NPT with changing box shape (Parinello-Rahman)
<LI>bond creation potentials
<LI>long-range point dipole solver
<LI>torsional shear boundary conditions and temperature calculation
<LI>charge equilibration
<LI>ReaxFF force field from Bill Goddard's group
</UL>

3
doc/Section_history.txt
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@ -28,11 +28,10 @@ These are new features we'd like to eventually add to LAMMPS. Some
are being worked on; some haven't been implemented because of lack of
time or interest; others are just a lot of work!
Monte Carlo bond-swapping for polymers (was in Fortran LAMMPS)
torsional shear boundary conditions and temperature calculation
NPT with changing box shape (Parinello-Rahman)
bond creation potentials
long-range point dipole solver
torsional shear boundary conditions and temperature calculation
charge equilibration
ReaxFF force field from Bill Goddard's group :ul

12
doc/Section_intro.html
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@ -134,7 +134,7 @@ commands)
<LI> water potentials: TIP3P, TIP4P, SPC
<LI> implicit solvent potentials: hydrodynamic lubrication, Debye
<LI> long-range Coulombics and dispersion: Ewald, PPPM (similar to particle-mesh Ewald), Ewald/N for long-range Lennard-Jones
<LI> CHARMM, AMBER, OPLS force-field compatibility
<LI> CHARMM, AMBER, OPLS, GROMACS, force-field compatibility
</UL>
<H4>Creation of atoms:
</H4>
@ -155,13 +155,13 @@ commands)
<LI> orthogonal or non-orthogonal (triclinic symmetry) simulation domains
<LI> constant NVE, NVT, NPT, NPH integrators
<LI> thermostatting options for groups and geometric regions of atoms
<LI> pressure control via Nose/Hoover barostatting in 1 to 3 dimensions
<LI> pressure control via Nose/Hoover or Berendsen barostatting in 1 to 3 dimensions
<LI> simulation box deformation (tensile and shear)
<LI> harmonic (umbrella) constraint forces
<LI> independent or coupled rigid body integration
<LI> SHAKE bond and angle constraints
<LI> walls of various kinds
<LI> targeted molecular dynamics (TMD) constraints
<LI> targeted molecular dynamics (TMD) and steered molecule dynamics (SMD) constraints
<LI> non-equilibrium molecular dynamics (NEMD)
<LI> variety of additional boundary conditions and constraints
</UL>
@ -455,6 +455,12 @@ the list.
<DIV ALIGN=center><TABLE BORDER=1 >
<TR><TD >fix smd for steered MD </TD><TD > Axel Kohlmeyer (U Penn)</TD></TR>
<TR><TD >GROMACS pair potentials </TD><TD > Mark Stevens (Sandia)</TD></TR>
<TR><TD >lmp2vmd tool </TD><TD > Axel Kohlmeyer (U Penn)</TD></TR>
<TR><TD >compute group/group </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U)</TD></TR>
<TR><TD >CG-CMM user package for coarse-graining </TD><TD > Axel Kohlmeyer (U Penn)</TD></TR>
<TR><TD >cosine/delta angle potential </TD><TD > Axel Kohlmeyer (U Penn)</TD></TR>
<TR><TD >VIM editor add-ons for LAMMPS input scripts </TD><TD > Gerolf Ziegenhain</TD></TR>
<TR><TD >pair lubricate </TD><TD > Randy Schunk (Sandia)</TD></TR>
<TR><TD >compute ackland/atom </TD><TD > Gerolf Zeigenhain</TD></TR>

12
doc/Section_intro.txt
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@ -136,7 +136,7 @@ commands)
implicit solvent potentials: hydrodynamic lubrication, Debye
long-range Coulombics and dispersion: Ewald, \
PPPM (similar to particle-mesh Ewald), Ewald/N for long-range Lennard-Jones
CHARMM, AMBER, OPLS force-field compatibility :ul
CHARMM, AMBER, OPLS, GROMACS, force-field compatibility :ul
Creation of atoms: :h4
("read_data"_read_data.html, "lattice"_lattice.html,
@ -155,13 +155,13 @@ Ensembles, constraints, and boundary conditions: :h4
orthogonal or non-orthogonal (triclinic symmetry) simulation domains
constant NVE, NVT, NPT, NPH integrators
thermostatting options for groups and geometric regions of atoms
pressure control via Nose/Hoover barostatting in 1 to 3 dimensions
pressure control via Nose/Hoover or Berendsen barostatting in 1 to 3 dimensions
simulation box deformation (tensile and shear)
harmonic (umbrella) constraint forces
independent or coupled rigid body integration
SHAKE bond and angle constraints
walls of various kinds
targeted molecular dynamics (TMD) constraints
targeted molecular dynamics (TMD) and steered molecule dynamics (SMD) constraints
non-equilibrium molecular dynamics (NEMD)
variety of additional boundary conditions and constraints :ul
@ -441,6 +441,12 @@ the list.
:link(sjp,http://www.cs.sandia.gov/~sjplimp)
fix smd for steered MD : Axel Kohlmeyer (U Penn)
GROMACS pair potentials : Mark Stevens (Sandia)
lmp2vmd tool : Axel Kohlmeyer (U Penn)
compute group/group : Naveen Michaud-Agrawal (Johns Hopkins U)
CG-CMM user package for coarse-graining : Axel Kohlmeyer (U Penn)
cosine/delta angle potential : Axel Kohlmeyer (U Penn)
VIM editor add-ons for LAMMPS input scripts : Gerolf Ziegenhain
pair lubricate : Randy Schunk (Sandia)
compute ackland/atom : Gerolf Zeigenhain