[gmx-users] the force field of GROMOS96
jiqing at iccas.ac.cn
Tue Mar 7 09:36:08 CET 2006
In the GROMOS96 source file there is a file named as ffG53a6nb.itp that relate to nonbond interaction parameters . one found 3 items:
1.[ atomtypes ]
2.[ nonbond_params ]
3.[ pairtypes ]
The unit 'CH2' both parameterized in 1. and 2.
Since the GMX have already used combination rule whether an arithmetical or geometrical averaged, why there is the parameters in above 2 items ?
And more important is the values of these parameter is different ! Which one is the real parameter for simulation?
Thank in advance
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users