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