[gmx-users] Topology file for Fullerene with OPLS_AA force field
nedomacho at gmail.com
Wed Apr 15 20:32:03 CEST 2015
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 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.
> Gromacs Users mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users