I am a new student of molecular dynamics. I have started using GROMACS a month ago.
I have a small box of 8192 molecules each with 3 atoms. I froze the last molecule and ran the simulation. I even converted the
.trr file from binary to
.gro and checked that the last molecule indeed stayed in the same place.
However, I want the
.trr file to print the force on each molecule or each atom - in the x, y, and z-direction.
I even set the
nstfout in the
grompp.mdp file to a reasonable non zero number - 5000.
.trr file - when converted to
.gro - did not show the force. Can someone tell me what I am doing wrong and how to get GROMACS to save/reveal the force in the