|
Hi:
every one!
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 |
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