[gmx-users] request

[Anton Feenstra]

David wrote:

> On Sun, 2004-01-18 at 08:26, Y U Sasidhar wrote:
> 
>>karthik wrote:
>>
>>
>>>Hi
>>>Can someone tell me whether the energy calculated by g_energy is for 
>>>the whole system or for only the protein,
>>>anyway it doesn't have a -n option,please clarify..
[...]
> that's correct. the first terms, like potential energy, angles, bonds
> etc. are all for the entire system. at the end you have specified
> group-group interactions if you specified energy_grps in your mdp file.

Also, g_energy doesn't calculate energies. It only reports energies
written in the .edr file by mdrun during the simulation, hence the
need for .mdp file options.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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