[gmx-users] energy of each residue??
Mark.Abraham at anu.edu.au
Tue May 1 16:01:00 CEST 2007
Pradeep Kota wrote:
> Thanks for the response Tsjerk ! I'm sorry that i haven't included any
> information in my prev post.
> here's my mdp file.
> ; Energy monitoring
> energygrps = Protein SOL Cl Protein_MET_1
> energygrps_excl = Protein Protein SOL SOL
> i had added the groups to the energy monitoring section of the mdp file.
> and the error generated was
> Program grompp, VERSION 3.3
> Source code file: readir.c, line: 819
> Fatal error:
> Atom 1 in multiple Energy Mon. groups (1 and 4)
So grompp is complaining that atom 1 is in multiple energy monitoring
groups. If you read section 3.3 of the manual, you'll see why this is a
problem, and thus how to fix it.
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