[EMAIL PROTECTED] 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.
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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