feenstra at chem.vu.nl
Mon Jan 19 09:07:06 CET 2004
> On Sun, 2004-01-18 at 08:26, Y U Sasidhar wrote:
>>>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.
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|( | )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610 |
| | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/ |
| | "If You See Me Getting High, Knock Me Down" |
| | (Red Hot Chili Peppers) |
More information about the gromacs.org_gmx-users