[gmx-users] FEP

[David van der Spoel]

jacopo.sgrignani at unifi.it 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.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se