[gmx-developers] Re: Force calculation
David van der Spoel
spoel at xray.bmc.uu.se
Tue Oct 17 11:28:58 CEST 2006
Chenyue Xing wrote:
> Hi David,
> I want to use just a LJ potential for a z-dependent only interaction. I
> noticed that 1/r^n and 1/r^(n+1) are used for energy and force
> calculation so I tried to set r = z only.
> Hope you can give me more advices.
> Thank you very much!
I don't see why it shouldn't work, except when your starting
conformation is bad (or a programming error of course). Try with a two
particle test system first.
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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