[gmx-users] How to extend Ryckaert-Bellemans parameters?
nsapay at ucalgary.ca
Tue Mar 20 21:02:02 CET 2007
I need to extend Ryckaert-Bellemans parameters to C6 in order to take
into account dihedrals in alkyl chains. What parts of the source code
need to be modified exactly? I'm sure it is pretty trivial to do that,
but I can't find by myself the functions and/or structures involved in
the R-B potential calculation. Can someone help me? I have already a
.itp file with the correct number of parameters.
ps: I have read the previous posts on the topic... Unfortunately, the
parts of the code to modify were not indicated.
[ Nicolas SAPAY, Ph.D. ]
University of Calgary, Dept. of Biological Sciences
2500 University drive NW, Calgary AB, T2N 1N4, Canada
Tel: (403) 220-6869
Fax: (403) 289-9311
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