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 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 "bond
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
--
gmx-users mailing listgmx-users@gromacs.org
http://lists.gromacs.org/mailman
http://lists.gromacs.org/pipermail/gmx-users/2011-May/061072.html
On 19-03-12, Lara Bunte wrote:
> Hi
>
> in a topology file in the section [ moleculetypes ] is standing
>
> ; nrexcl
>
> 3
>
> What do this mean?
>
> Thanks for help
> Greetings
> Lara
> --
> gmx-users mailing list g
> Tsjerk
>
> On Thu, Mar 15, 2012 at 11:16 AM, R.Perez Garcia
> wrote:
> > Dear all,
> > I am running a simulation in of a fullerene in different solvents. I would
> > like to keep the fullerene somehow centred in the box, so I changed co
> > comm_grps = Sys
Dear all,
I am running a simulation in of a fullerene in different solvents. I would like
to keep the fullerene somehow centred in the box, so I changed co comm_grps =
System to mm_grps = FUL.
If I do this the following error pop up:
There are: 395 Other residues
Analysing residues n
Dear all,
Sorry for spamming.
>
> I am trying to delocalize a charge over all the carbon atoms of a fullerene.
> Up to now I just put 1/60 on each and a contra-ion far away from the bucky
> ball. I do not believe this is the best approach but I can not think on a
> better solution as I started
Dear all,
I am trying to realistically de-localize a charge over all the carbon atoms of
a fullerene.
Up to now I just put 1/60 on each and a contra-ion far away from the bucky
ball. I do not believe this is the best approach but i can not think on a
better solution as I started with gromacs tw
7 matches
Mail list logo
