[gmx-users] RE: free energy
feenstra at few.vu.nl
Thu Nov 18 17:52:13 CET 2004
vincenzo venditti wrote:
> Hi all,
> how can I calculate the vdw and electrostatic contribution to free energy?
Physically, free energy is defined at the system level, and therefore only
can be calculated based on the total system energy.
Having said that, technically there is no problem in taking the boltzmann weighted
average energy of any (partial) energy sum. g_energy has an option to do that.
| | |
| _ _ ___,| 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 few.vu.nl - www.few.vu.nl/~feenstra/ |
| | "If You See Me Getting High, Knock Me Down" (RHCP) |
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