[gmx-users] how to use Buckingham potential in LJ!

David van der Spoel spoel at xray.bmc.uu.se
Mon Nov 17 08:52:01 CET 2003

On Mon, 2003-11-17 at 03:15, nanyu101 at sina.com wrote:
> Dear gmx-users,
>     I want to use Buckingham method to calculate my LJ interaction. How can I set up my mdp file? Thanks a lot!
You have to modify the topology file, not the mdp file. Note that there
is no force field for Buckingham, you'll have to provide parameters
yourself. See chapter 5 in the manual, you want to set the first
parameter in [ defaults ] to two,
and supply three parameters in the [atomtypes] section.

> Best wishes,
> nanyu
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David van der Spoel, PhD, Assist. 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://xray.bmc.uu.se/~spoel

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