Description:
-This fix implements the "Interactive MD" (IMD) protocol which allows -to connect an IMD client, for example the VMD visualization program, -to a running LAMMPS simulation and monitor the progress of the simulation -and interactively apply forces to selected atoms. +
This fix implements the "Interactive MD" (IMD) protocol which allows +to connect an IMD client, for example the VMD visualization +program, to a running LAMMPS simulation and monitor the progress +of the simulation and interactively apply forces to selected atoms. +
+The source code for this fix includes code developed by the +Theoretical and Computational Biophysics Group in the Beckman +Institute for Advanced Science and Technology at the University of +Illinois at Urbana-Champaign. We thank them for providing a software +interface that allows codes like LAMMPS to hook to VMD.
Upon initialization of the fix, it will open a communication port on the node with MPI task 0 and wait for an incoming connection. @@ -97,39 +103,35 @@ PHANTOM allow you to feel the forces you are applying to your molecules, as if they were real objects. See the VMD IMD Homepage for more details.
+If IMD control messages are received, a line of text describing the +message and its effect will be printed to the LAMMPS output screen, if +screen output is active. +
+ +Restart, fix_modify, output, run start/stop, minimize info:
-The fix does not write any information to restart files. -
-None of the fix_modify options are relevant -to this fix. -
-If IMD control messages are received, a line of text describing -the message and its effect will be printed to the screen, if -screen output is active. -
-No parameter of this fix can be used with the start/stop keywords of -the run command. This fix is not invoked during energy -minimization. +
No information about this fix is written to binary restart +files. None of the fix_modify options +are relevant to this fix. No global scalar or vector or per-atom +quantities are stored by this fix for access by various output +commands. No parameter of this fix can be +used with the start/stop keywords of the run command. +This fix is not invoked during energy minimization.
Restrictions:
-This source code for this fix includes code developed by the -Theoretical and Computational Biophysics Group in the Beckman -Institute for Advanced Science and Technology at the University of -Illinois at Urbana-Champaign. -
This fix is part of the "user-imd" package. It is only enabled if LAMMPS was built with that package. See the Making LAMMPS section for more info.
-When used in combination with VMD, a topology or coordinate file -has to be loaded, which matches in number and ordering of atoms -the group the fix is applied to. The fix internally sorts atom -IDs by ascending integer value; in VMD (and thus the IMD protocol) -those will be assigned 0-based consecutive index numbers. +
When used in combination with VMD, a topology or coordinate file has +to be loaded, which matches (in number and ordering of atoms) the +group the fix is applied to. The fix internally sorts atom IDs by +ascending integer value; in VMD (and thus the IMD protocol) those will +be assigned 0-based consecutive index numbers.
When using multiple active IMD connections at the same time, each needs to use a different port number. @@ -138,6 +140,4 @@ each needs to use a different port number.
Default: none
-