[gmx-users] Tables with forcefield
devicerandom at gmail.com
Tue Oct 19 21:45:38 CEST 2010
On 27/09/10 21:18, Sai Pooja wrote:
> Thanks M!
> I am using the standard 6-12 tables available with the gromacs package. For
> -table and -tablep options to start with.
> I want to understand 1 thing. The forcefield files and the topology file
> specifies sigma and epsilon parameters. If I change the combination rule to
> 1 in the forcefield.itp file, and use tables, how does gromacs convert the
> sigma, epsilon values in the topology file to C6 and C12?
This is explained in the manual. specificially section 6.7.2
Massimo Sandal, Ph.D.
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