[gmx-users] Topology file for Fullerene with OPLS_AA force field
abhijitchemiitd at gmail.com
Wed Apr 15 20:43:27 CEST 2015
it's very much similar creating topology for CNT using g_x2top.
You can search mailing list for that. Recently I have published a paper
on fullerene water systems.
if you any problem you can contact me.
On Wed, Apr 15, 2015 at 11:31 AM, Alex <nedomacho at gmail.com> wrote:
> For fullerenes, follow http://www.webcitation.org/66u2xJJ3O and use x2top
> to build the topology based on OPLSAA.
> On Wed, Apr 15, 2015 at 12:51 AM, saeed poorasad <s_poorasad at yahoo.com>
> > Hi Gromacs users ,
> > I want to have a system with one C60 and about 1000 water molecules .I
> > tried to use pdb2gmx on C60.pdb but I got fatal error , I think the
> > is because of my PDB file .I want to define C-delta atom of the aromatic
> > tryptophan amino acid for C60 carbons and i want to use oplsaa force
> > this is a part of my PDB file : HETATM 1 CD1 TRP 0 3.341
> > 0.669 0.088 1.00 0.00 CHETATM 2 CD1 TRP 0
> > -0.548 -0.502 1.00 0.00 CHETATM 3 CD1 TRP 0
> > 2.990 -1.662 0.229 1.00 0.00 CHETATM 4 CD1 TRP 0
> > 2.750 -0.402 -1.741 1.00 0.00 C
> > I have no experience with GROMACS , so I will be grateful if you can help
> > me .
> > Best ,Saeed.
> > --
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