[gmx-users] 30-6 LJ potential
spoel at xray.bmc.uu.se
Tue May 6 22:42:00 CEST 2003
On Tue, 2003-05-06 at 22:04, Lianqing Zheng wrote:
> Dear Gromacs pals:
> I need to add a 30-6 LJ potential to deal with a defect in Buckingham,
> that is U goes to -inf when r -> 0. 30-6 LJ has the following form:
> U(r)=4epsilon( (sigma/r)^30 - (sigma/r)^6 )
> Do you know to build up this potential in Gromacs? Thank you very much!
with a table potential you can, but not in combination with Buckingham.
You might be better off with normal 12-6
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Dr. David van der Spoel, Dept. of Cell and Molecular Biology
Husargatan 3, Box 596, 75124 Uppsala, Sweden
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spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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