David van der Spoel wrote:
Nicolas Sapay wrote:
Hello everybody,
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.
Nicolas
ps: I have read the previous posts on the topic... Unfortunately, the
parts of the code to modify were not indicated.
You can actually do it simpler. By adding a proper dihedral with
multiplicity 6 in the top file. You then have two dihedral functions
on one bond.
Thanks for your quick answer,
As it is not possible to do that in the ffxxxbon.itp file, I was sure it
was the same thing in all other files. But it works perfectly with my
.top files... Thanks!
Nicolas
--
[ 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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