[gmx-users] calculating lennard-jones interaction

Erik Marklund erikm at xray.bmc.uu.se
Tue Nov 13 11:38:42 CET 2012


Could you rephrase the question? Distance larger than cut-off and cut-off is less than distance seem equal by definition to me.


13 nov 2012 kl. 10.50 skrev Zahra M:

> hi dear users
>  wanna know if the distance between two species is more than the cut off radius of vdw interaction (in a SMD simulation), can we trust the simulation results? I mean what is the difference between this case and the situation that the cut off radius is lower than the distance between two species.
> bests.
> Zahra
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Erik Marklund, PhD
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,    75124 Uppsala, Sweden
phone:    +46 18 471 6688        fax: +46 18 511 755
erikm at xray.bmc.uu.se

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