On 8/24/10 8:38 PM, Rohit Malshe wrote:
Dear all,
I want to use a system in which
Epsilon AA = 1 and Epsilon BB = 0.5.
But I want to use Epsilon AB = 1.5.
How do I do that in gromacs?
You can specify nonbonded parameters per atompair. Check topology
section in the manual.
[ nonbond_params]
; i j type c6 c12
O O 1 1 1
N N 1 0.5 0.5
O N 1 1.5 1.5
whatever
--
David.
________________________________________________________________________
David van der Spoel, PhD, Professor of Biology
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
sp...@xray.bmc.uu.se sp...@gromacs.org http://folding.bmc.uu.se
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