On Thu, Jun 30, 2005, Fabien CAILLIEZ wrote:
>
> And here is my frcmod :
> remark goes here
> MASS
> GR 100.0
>
> HBON
> GR OW 0.300 0.0000
>
> NONBON
> GR 0.000 0.0000
>
> It seems that the HBOND part is not used by Leap.
How do you know that the HBON parameters were not read? LEaP is looking for
the actual "A" and "B" parameters for a function:
E = A/R**12 - B/r**10
Try a very small system, and look at the prmtop file that results to see if
you are getting the desired parameters. This option is not used very often
(to say the least!) but I don't see anything in the code that looks obviously
broken, either.
.....dac
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Received on Tue Jul 05 2005 - 23:53:01 PDT
