On Wed, 2014-10-01 at 11:21 +0200, Loïc Etheve wrote:
> Hi,
>
> I try to find some information about the VDW equation use in the lie
> function in cpptraj because i have different results if i use the
> function or if i do it manually with this formula : Evdw = ACOEFF/r^12 -
> BCOEFF/r^6
>
> Could you please give me more information about what is implemented in
> this function LIE
That is the exact formula implemented in the cpptraj LIE calculation.
Perhaps what is throwing off your calculation by hand is that you are
not using the minimum image convention? cpptraj _does_ use the MIC.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Oct 01 2014 - 04:30:02 PDT
