[gmx-users] mixing for new LJ parameters

Anthony Cruz Balberdi acb15885 at uprm.edu
Wed Dec 20 08:38:37 CET 2006

Hi User:
I have a little question about the LJ parameters.  If I download a molecular topology from the site or build a new
molecule from parameters in the literature that have new atom types with new LJ parameters,  how the combinations of LJ
parameters will be done between this new LJ and the available in the ffG43a1nb.itp?? I have to make the conbination with
the correct mixin rule and add to the ffG43a1nb.itp manually or the code will generate the combinations???


Any help will be appreciated


	Antes ahora y siempre COLEGIO
	University of Puerto Rico at Mayaguez

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