[gmx-users] the force field of GROMOS96
lindahl at sbc.su.se
Tue Mar 7 09:44:41 CET 2006
Because Gromos96 does not use strict combination rules for all
interactions. It is much safer (and easier) for us to just copy their
entire matrix of interactions instead of trying to detect when they
deviate from combination rules.
Explicitly given interactions always override rule-derived ones.
On Mar 7, 2006, at 9:36 AM, jiqing wrote:
> 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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