[gmx-users] T-coupling problem?

Talal Alotaibi Eng.Talal at msn.com
Mon Feb 20 22:39:27 CET 2012


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?

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