I think everything is working now. Recompiling with -DHAS_10_12, and
generating an appropriate prm file by modifying parm99.dat worked.
Because all atoms use 10_12, my vdw energies are now listed under EHBOND
in the output. I had not realized that.
Thanks for your help
Andrew
> On Mon, Feb 08, 2010, aapeters.ncsu.edu wrote:
>
>> 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,
>
> You can't just make the ICO indices the negative of their positve values.
> Negative numbers are interpreted in a way different from positive ones.
> This is why hand-editing the prmtop files can be dangerous.
>
> ...dac
>
>
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Received on Tue Feb 09 2010 - 07:00:03 PST
