[gmx-users] How to calculate total enery of a protein

David van der Spoel spoel at xray.bmc.uu.se
Mon Nov 5 08:21:21 CET 2007

csreddy at ncbs.res.in wrote:
> Hi,
> I am new to gromacs, I wold like to calculate the total energy of a
> protein molecule, in other words i have pdb structures what is the energy
> of this molecule? Is there any option to in GROMACS to do this.
What kind of energy?

You can not compute things like heat of formation like you would in a 
quantum code.

David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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