[gmx-users] only interaction inside the molecule
fpoosaneh at gmail.com
Thu Nov 9 10:30:47 CET 2017
no that is not my answer Yu.
for example I would like to design a molecule e.g. CO2, I would like
oxygens connected to Carbon in each molecule, but do no interact with rest
I guess I should change the ffbonded.itp in the following:
keep the length bond but change the interaction strength to zero, and then
restrain the bond length in .mpd file.
but I am not sure ?
On Thu, Nov 9, 2017 at 10:15 AM, Du, Yu <duyu at sioc.ac.cn> wrote:
> From your limited information, I suggest you have a look at the Tabulated
> Potentials, www.gromacs.org/Documentation/How-tos/Tabulated_Potentials
> Du, Yu
> PhD Student,
> Shanghai Institute of Organic Chemistry
> 345 Ling Ling Rd., Shanghai, China.
> Zip: 200032, Tel: (86) 021 5492 5275
> > -----Original Messages-----
> > From: "Faezeh Pousaneh" <fpoosaneh at gmail.com>
> > Sent Time: 2017-11-09 16:58:12 (Thursday)
> > To: gromacs.org_gmx-users at maillist.sys.kth.se
> > Cc:
> > Subject: [gmx-users] only interaction inside the molecule
> > Hi,
> > I would like an atom of my molecule only interact (LJ) with its own
> > molecule, not the rest of system, how can I do that?
> > thanks for reply,
> > Best regards
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