feenstra at chem.vu.nl
Thu Feb 12 10:04:04 CET 2004
Filipe Maia wrote:
> I'm completly new to gromacs and i'm trying to do some free energy
> I think that to use g_lie i need to make a run like the on in the
> GROMACS Tutorial
> for Drug â€“ Enzyme Complex and then run g_lie on the output energy file.
> Is this correct?
You'll need two runs: one of the 'free' ligand in water, and one of the
ligand bound to your enzyme. Be aware that one of the previous releases
of Gromacs contained an error in g_lie making it virtually unusable. Check
the archives for messages from me describing the problem and a possible
fix. Or, install 3.2 instead, that is already fixed.
| | |
| _ _ ___,| 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) |
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