Hi, 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: ============================================== Fatal error: 14623 atoms are not part of any of the T-Coupling groups ==============================================
What I did is I first made .ndx file that include the protein atoms. Then, I wrote this in the comand: grompp -f ----.mdp -c -----.gro -n ----.ndx -p ----.top -o ------.tpr -----.mdp: I include the freeze option in this file. -----.ndx: This includes the group that I want to freeze. 1841: the total number of protein atoms. 116100: the total nuber of system atoms. Could you please tell me what to do? Thanks, Talal
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