On Mon, Feb 08, 2010, aapeters.ncsu.edu wrote:
>
> I'm trying to use the 10-12 potential with Langevin dynamics with serial
> sander in Amber9.
>
> I created a 10-12 prm file by manually editing one of my 12-6 parameter
> files.
Do you mean that you manually edited the prmtop file? This would require
a great deal of study, enough probably to make you more of an expert on this
subject than anyone on the mailing list.
If you haven't done so, you should modify the parm.dat file (maybe that is
what you meant?). Use parm91.dat as a template for the format of this sort of
information. And, of course, test on a very small system, where you can
compute all of the terms by hand to compare.
...good luck...dac
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Received on Mon Feb 08 2010 - 05:30:02 PST
