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.
http://devicerandom.org
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