lammps/examples/USER/imdeac710420df6lammm-master-deprecated
lammps/examples/USER/imd
eac710420df6lammm-master-deprecated
imd
imd
README
README
Interactive MD example files using the fix imd command
To run the demos, first start the LAMMPS simulation, during initialization it will stop and wait for an IMD client to connect. Then launch VMD on the same machine with the respective script to connect and visualize the running simulation. For example:
mpirun -np 4 lmp_linux -in in.melt_imd vmd -e melt_imd-demo.vmd
When exiting VMD, the simulation will wait for a new connection. To terminate the LAMMPS simulation, type "imd kill" into the VMD command line prompt.
Examples:
melt:
an adapted version of the 3d-LJ melt example. the VMD visualization contains one highlighted atom to play with force application through a mouse: Open the Graphical Representations dialog, Double-click on the first VDW representation to disable it, click with the mouse on the blue atom and - while holding the mouse button down - drag the atom into some direction. A red arrow should appear indicating direction and magnitude of the force. Now double-click on the first VDW representation again to re-enable the rest of the atoms and watch the blue atom move.
deca-ala-solv:
a solvated deca alanin helix. The mouse mode is preset to move residues instead of individual atoms. Disable the water rep and grab an atom from the peptide and drag it to apply forces.
deca-ala:
this is the same system as the previous, but the fix is only applied to the peptide and thus the corresponding vmd script needs a different topology file with the matching number of atoms to visualize it and receive the IMD data.
In case of problems, contact <axel.kohlmeyer@temple.edu>.
c4science · Help