Dr Case
My system is simple (methane). I thought it would be easier to modify my
6_12 parameter files. So there are 4 nonbon interactions, H..H, H..C,
C..H, C..C, with ICO indices 1, 2, 2, and 3. So I changed NPHB from 0 to
4,
made the ICO indices negative, and put A & B values in the hbond_coef
positions. But it does not work, giving me 0 vdw energies. I will try
what you suggest.
AP
> 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 - 09:00:02 PST
