[gmx-users] Re: nonbonded parameter

Alessandra Villa villa at theochem.uni-frankfurt.de
Thu Jul 22 09:24:59 CEST 2004

> Date: Wed, 21 Jul 2004 17:47:02 -0300
> From: Carlos Emidio <emidio at df.ibilce.unesp.br>
> Subject: [gmx-users] nonbonded parameters
> To: gmx-users at gromacs.org
> Message-ID: <1090442821.2882.12.camel at sacarideo.df.ibilce.unesp.br>
> Content-Type: text/plain
> 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]?

Gromacs will use the values in the section [atomtypes] for the pair X..Y
if there are no value in  [nonbonded...] section corrisponding to the pair

The [pairtypes] section is used by the atoms in the pair list ([pairs] in
the topologies).

Kind regards

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