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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