[gmx-users] Calculating the energy of one molecule in the multi-molecule system

[shibalagu]

Hi, all,

I did a simulation on a system which had more than one molecule in it. After the simulation, I want to check the bond/angle/dihedral energy of one molecule in the system.

So I set a energy_grp named DNA in the mdp file, and used the command g_energy to calculate the energy on the energy_grp DNA. But I found that if I set a energy_grp in the mdp file, I still can only calculate the LJ/Coul energy on the molecule, and the bond/angle energy on the whole system, without the bond or angle energy on the molecule separately. 

Does anyone can help me? Thanks a lot!


Li Zhenhai
Department of Engineering Mechanics
Tsinghua University
Beijing 100084
China
Tel: 86-10-62773779
E-mail: shibalagu.thu at gmail.com

2007-10-11