[gmx-users] NBFIX to gromacs
Peter C. Lai
pcl at uab.edu
Tue May 1 01:46:42 CEST 2012
NBFIXes haven't been used in charmm for a long time (1998), although
current versions still read topologies containing those records. Perhaps you
should reparameterize your molecule with a more current version? (Or start with
the coordinate file and use pdb2gmx with the converted ff). The only thing I
can think of if you really need to do it is to create new atom types.
As far as I know, gromacs only supports 1 set of vdw coefficients and a 1-4
On 2012-04-30 01:30:59PM -0700, Ricardo O. S. Soares wrote:
> Hello GMX users,
> does anyone that dealt with Charmm before knows how to translate the NBFIX section into a Gromacs ff format? After convertion from KCal to KJ, does it go into [pairtypes]?
> I see that it concerns to corrections in LJ interactions, however the charmm documentation seems a bit unclear to me.
> Thanks again,
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Peter C. Lai | University of Alabama-Birmingham
Programmer/Analyst | KAUL 752A
Genetics, Div. of Research | 705 South 20th Street
pcl at uab.edu | Birmingham AL 35294-4461
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