[gmx-users] New LJ parameters for CH2/3-OW

Pedro Alexandre Lapido Loureiro paloureiro at biof.ufrj.br
Sat Apr 6 17:10:17 CEST 2002

Dear GROMACS users/developers,

I want to use the LJ parameters for CH2/3-OW interaction of van Buuren et al (J.
Phys. Chem. 97, 9206 - 1993).
I have created a new ff*.* forcefield.
My questions are: in the ff*nb.itp file ...
1) ... do I have to edit the [atomtypes] field ?
2) ... do I have to edit the [nonbond_params] field ?
3) ... does it suffice to edit the [ pairtypes ] field ?

Cheers, Pedro.

Pedro Alexandre Lapido Loureiro
Laboratório de Física Biológica
Instituto de Biofísica

More information about the gromacs.org_gmx-users mailing list