On 2012-04-02 20:40, R.Perez Garcia wrote:
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
It's in the manual.
[ virtual_sites2 ]
; k i j type constant
3 1 2 1 0.5
will give you a virtual site 3 half-way atoms 1 & 2.
On 02-04-12, *David van der Spoel * <[email protected]> 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.
[email protected] http://folding.bmc.uu.se
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--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
[email protected] http://folding.bmc.uu.se
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