[gmx-users] nonbonded parameters

Carlos Emidio emidio at df.ibilce.unesp.br
Wed Jul 21 22:47:02 CEST 2004

Hi gmxs!!!

Concerning the non-bonded parameters at ffG43a1nb.itp, if i change the
C6-C12 params, would I have to change just those at the [atomtypes]
section or should I change the interaction parameters at [nonbond_param]
and [pairtypes]? What I did was change the values at the first section
and comment every line that contains the atoms which parameters were
changed at those 2 last sections.
To sum up: will gromacs calculate the interaction params between two
types of atoms (based on [atomtypes]) if it can't find those parameters
explicity defined at [nonbonded...] and [pairtypes]?

Waiting for a feedback,

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