[gmx-users] LJ parameters

Pedro A. Lapido Loureiro paloureiro at biof.ufrj.br
Sat Jul 20 17:50:10 CEST 2002


I wish to simulate a DPPC bilayer, using the GROMOS96 45a3 LJ parameters for the
CH2/CH3 of the lipid tails (CL2/CL3).
1)I want to scale the 1-4 interactions *-CL2/CL3 with some fudge factor.
2)I want to maintain all of the other 1-4 interactions of the GROMOS96 43a1
forcefield (ffG43a1nb.itp file).
3)If I say "generate pairs=yes" will GROMACS ignore ALL of the explicit  1-4
C6/C12 parameters under [pair types] or only those that are not written in
ffG43a1nb.itp file?

Cheers, Pedro

Pedro Alexandre Lapido Loureiro
Laboratório de Física Biológica
Instituto de Biofísica

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