[gmx-users] Problems in energygrps and tc-grps

[Huey Ling Tan]

Dear gromacs users,

   I am simulating 2 identical peptide chains in a simulation box with water
as solvent. To find the the equilibration, I wanted to calculate the energy
of the peptide chains, separately, and then compare between them.

   To do that, I changed the energygrps and tc-grps in my .mdp file to
peptide_1, peptide_2 and SOL. But I got an error which stated :

   14892 atoms are not part of any of the T-Coupling groups

   In fact, I have include all the atoms in my .gro file with these 3 groups
(peptide_1, peptide_2 and SOL).

   I appreciate any suggestion and advise. Thanks.


-- 
Best regards,
Huey Ling
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