[gmx-users] Topology file for Fullerene with OPLS_AA force field

[abhijit Kayal]

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.

http://www.tandfonline.com/doi/abs/10.1080/08927022.2014.998212#.VTKritzF8wA

if you any problem you can contact me.

Thanks
Abhijit


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.
>
> Alex
>
>
> On Wed, Apr 15, 2015 at 12:51 AM, saeed poorasad <s_poorasad at yahoo.com>
> wrote:
>
> > 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
> problem
> > 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
> field.
> >
> > 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
>  3.266
> >  -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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-- 
Abhijit kayal
Research Scholar
Theoretical Chemistry
IIT Kanpur