[gmx-users] Fail to reproduce shifted VDW

吴鹏 gerogewu8 at gmail.com
Fri Mar 12 16:10:48 CET 2010

Hello GMX users,

I want to reproduce the shifted VDW force done by Gromacs but the
efforts is in vain. The result given by Gromacs was slightly
different(1*10^-3 depends on the atoms distance) form the result got
from the way suggested by the manual.

I tested a case in which there are two atoms with a certain distance
away and the result turned out that the force is different form what
the way suggested by the manual on how gromacs did shift function. Do
anyone have similar experience or know what is going on here? In word,
I want to know exactly how gromacs treated shifted VDW. Thank in

Version I used: Gromacs(3.3.1)
Reference: manual, 4.1.5. Modified non-bonded interaction,
Peng Wu
Clemson University

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