On 2010-09-15 17.38, Jennifer Williams wrote:
Hi
I want to check some of my gromacs results using another computer
program which is set up to read in LJ 12-6 parameters only.
I have a set of 9-6 LJ parameters. Can gromacs interconvert LJ-9-6 to
12-6? If not can anyone point me in the right direction to a paper, bit
of code etc.
g_sigeps -h
Changing the source code of the other program to read in LJ 9-6 is
something I'd rather avoid if there is another solution.
Thanks
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
[email protected] http://folding.bmc.uu.se
--
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