[gmx-users] adding nonbonded potentials?

David van der Spoel spoel at xray.bmc.uu.se
Thu Dec 8 08:55:10 CET 2005

Rahul Karyappa wrote:
> Dear all,
>    For my model structure, the nonbonded potentials are not available in 
> the forcefield files. First I added the LJ 6 12 potentials arbitrarily. 
> But the simulation gets collapsed. I think I need to add correct 
> potentials for all the atoms. But I don't have LJ 6 12 potentials. I 
> searched literature also but it is not available. But I have other kinds 
> potentials like VDW-Morse etc. How can I get LJ 6 12 potentials from 
> these other potentials?
> Please let me know if anyo
You can use Buckingham
Or you can fit a LJ potential to your current potential (around the 
minimum). This will give you slightly different results.

ne has done this before. Thanking you ion advance.
> Rahul Karyappa
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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://xray.bmc.uu.se/~spoel

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