On Fri, Jul 27, 2007, Greg Gannon wrote:
> I am a new user of Amber. I wish to generate a prmtop file of a self
> assembled monolayer.
> Unfortunately my prmtop file (GTS.top) contains NAN in the FLAG
> LENNARD_JONES_ACOEF section of the generated file.
>
> NONB
> AU 1.0370 -0.0780
> S 2.1000 0.4700
> HA 1.3200 -0.0220
> H2 1.3400 0.0320
> H3 1.3200 -0.0230
> C2 2.0100 -0.0600
> C3 2.0200 0.0730
> A1 1.0370 -0.0780
I'm pretty sure you can't have negative numbers in the "epsilon" column above.
How did you generate these?
...dac
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Received on Sun Jul 29 2007 - 06:07:38 PDT
