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 Mon Feb 08 2010 - 19:00:03 PST
