[gmx-users] charges

R.Perez Garcia r.perez.garcia at student.rug.nl
Mon Apr 2 20:40:17 CEST 2012

Dear prof. van der Spoel,
I know.. Dr. Alex de Vries is supervising me for my colloquium. Unfortunately (for me), they are very busy and (mainly) I am doing four months stage at Perugia universityv (It) which means I can not personally ask...so I prefer to ask the list.
Thank you for your answer, even if the literature concerning virtual charges is not a lot, I will keep looking.
Best regards: R

On 02-04-12, David van der Spoel  <spoel at xray.bmc.uu.se> wrote:
> On 2012-04-02 20:29, R.Perez Garcia wrote:
> >Dear GROMACS users,
> >I would like to place the charge more localized in the "bonds region"
> >and not exactly in the atoms.
> >Please let me know if you know there is a way to do this in GROMACS.
> >Thank you in advance, R
> >
> >
> Yes, using virtual sites.
> There's an expert group of gromacs users at the department of biophysical chemistry at your university, Marrink. You may want to talk to then.
> -- 
> David van der Spoel, Ph.D., Professor of Biology
> Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
> spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
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