[gmx-users] output energies by group
Mu Yuguang (Dr)
YGMu at ntu.edu.sg
Sat Aug 5 09:52:40 CEST 2006
"in the flying" I means I want to output the total potential energy only
for protein part ( total system is protein + solvent) when simulating
is going on. I want to use that energy for some purpose.
I know when using PME is not easy to get the energy group-decomposition,
But when I use cut-off, there should be a way to do that, is it?
Dr. Yuguang Mu
School of Biological Sciences
Nanyang Technological University
60 Nanyang Drive Singapore 637551 Tel: +65-63162885 Fax: +65-67913856
From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org] On Behalf Of David van der Spoel
Sent: Saturday, August 05, 2006 3:40 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] output energies by group
Mu Yuguang (Dr) wrote:
> Dear all,
>>>How to output energies of different groups during the MD simulation?
>>with g_energy, if you have used energy groups in the simulation...
> No, I mean output the group energies in the flying ( using cut-off,
> during the simulation, not after the simulation), I think I have to
> modify the source code.
What do you mean "in the flying"?
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