[EMAIL PROTECTED] wrote:
Hi,
I would like to perform free energy perturbation using gromacs.
I found some tutorial about this type of calculation, but a question is
not clear.
My calculation is very similar to the calculation described in the
tutorial, because I want to change only the non bonded terms.
I didn't understand if I need to duplicate also the other terms of the
topology file such as bond, angles, pairs, dihedral etc...also when I
don't change this type of terms.
Thank a lot
no, by default the same values will be used.
Jacopo
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--
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.
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