[gmx-users] energy of each residue??

[Mark Abraham]

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.

Mark