[gmx-users] LJ14 parameters

David van der Spoel spoel at xray.bmc.uu.se
Sat May 11 09:49:19 CEST 2002

On Fri, 10 May 2002, Xavier Periole wrote:

>I am creating a new "residue" using atom types allready existing.
>But the LJ14 parameters are not defined between those atom types.
>the question is :
>Is there any general rule to determine the LJ14 from the LJ ?
>Are they pbtained duringthe parametrisation process ?
In most cases this should work without any effort from your side. The 1-4
pairs are generated by pdb2gmx, and the parameters (in so far as they
differ fromnormal LJ) are in the force field files.

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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