[gmx-users] Lennard-Jones Interactions in Gromacs

Lara Bunte lara.bunte at yahoo.de
Fri Mar 2 16:35:24 CET 2012


In a supporting Information of a paper is written:

"The description of the LF radical force fields is complete, as soon as also the parameters of the Lennard-Jones potentials are given. For these parameters we adopt the values specified in the CHARMM22 force field for the basic atom types"

Please tell me how, what and where I have to do this. 

I know that Lennard-jones interactions are in the ffnonbonded.itp file in the section [ pairtypes ]but I don't know what to do. 

Sorry for my probably stupid question but I don't understand it. :-( 

Thank you very much for your help.


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