<div>Hi,</div><div> </div><div>I am trying to freeze the protein during equilibruim. I made the energy minimization with no freezing. but when I freeze the protein and try to do "grompp", it gives me this error:</div>
<div>==============================================</div><div>Fatal error:<br>14623 atoms are not part of any of the T-Coupling groups<br>==============================================</div><div> </div><div>What I did is I first made .ndx file that include the protein atoms. Then, I wrote this in the comand:</div>
<div>grompp -f ----.mdp -c -----.gro -n ----.ndx -p ----.top -o ------.tpr</div><div> </div><div>-----.mdp: I include the freeze option in this file.</div><div>-----.ndx: This includes the group that I want to freeze.</div>
<div>1841: the total number of protein atoms.</div><div>116100: the total nuber of system atoms.</div><div> </div><div>Could you please tell me what to do?</div><div> </div><div>Thanks,</div><div>Talal</div>