Hi Gromacs Specialist,
I want to study How the protein interact
with each other ??
I run one simulation with following MDP file option ..
comm_mode = Linear ; remove center of mass
translation
nstcomm = 1 ; [steps] frequency of mass
motion removal
comm_grps = Protein Non-Protein ; group(s) for center of
mass motion removal
Now I decided to remove the center of mass
with following option .........
comm_mode = None ; remove center of mass
translation
nstcomm = ; [steps] frequency of mass
motion removal
comm_grps = ; group(s) for center of
mass motion removal
I got the following warning at the command grompp...
WARNING 1 [file md.mdp]:
You are not using center of mass motion removal (mdp option comm-mode),
numerical rounding errors can lead to build up of kinetic energy of the
center of mass
I run with maxwarn 1 , Is I am right??
What Is reason for above error??
Thank you in Advance
With Best Regards
--
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