[gmx-users] why the gas ethanol system has positive potential?
David van der Spoel
spoel at xray.bmc.uu.se
Thu Oct 30 08:27:40 CET 2014
On 2014-10-30 07:27, weiduo zhu wrote:
> Dear sir,
> I’m trying to simulate a ethanol gas system, only one ethanol
> molecule in 10*10*10nm box. but when I analysis the energy, it shows
> that potential is positive, and the Coul.recip term is very positive
> throughout the entire run. I think the long range electrostatics
> (calculated with cutoff) is not okay. But when I simulate liquid
> ethanol, the potential is okay. I don’t know why this would happen. I
> need your help, thank you!
> nstlist = 0
> ns_type = simple
> pbc = no
> rlist = 0
> coulombtype = cutoff
> rcoulomb-switch = 0
> rcoulomb = 0
> vdw-type = cutoff
> rvdw-switch = 0
> rvdw = 0
> Weiduo Zhu
Please post this kind of questions on the mailing list. A positive
potential is normal, the only thing that matters is the difference in
energy between gas phase and condensed phase.
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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