From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Wed Jan 20 2010 - 07:50:29 CST
On Wed, 2010-01-20 at 14:05 +0100, JÃ©rÃ´me HÃ©nin wrote:
> 2010/1/20 çŽ‹æ£½ <corarbor_at_163.com>:
> > Hi, JÃ©rÃ´me:
> > Thank you for sharing.
> > How do you deal with the coefficient 2 in front of ^6 in NAMD's VDW
> > expression
> > "V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]"
> > while this coefficient 2 is absent in gromacs' style.
just to re-iterate. Rmin is the _minimum_ of the potential
and _not_ sigma. people often confuse these. for a 12-6
lennard-jones potential, Rmin turns out to be at 2^1/6 * sigma.
> > best
> > Shen Wang
-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com Institute for Computational Molecular Science College of Science and Technology Temple University, Philadelphia PA, USA.
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