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

[Alex]

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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