This file helped me a lot to do the same task
http://ambermd.org/Questions/vdwequation.pdf
hth,
cheers,
--alessandro
On Thu, Feb 12, 2009 at 10:07 PM, Swarup Gupta <swarupgupta.yahoo.com> wrote:
>
> Can anubody provide a mathematical expression to relate the array of atom type intex, and the ACOEF or BCOEF in parmtop file of amber for a particular system. This is to calculate the van ver waals interaction between a particular pars of atoms through my own fortran code. I have tried to find it in the amber code but I have lost.
>
> Thanks in advance.
>
>
>
>
>
>
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--
[ ]s
--alessandro
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Received on Fri Feb 13 2009 - 01:22:22 PST
