[gmx-users] TR: Obtain in a readable format the pairtypes values generated by grompp
stephane.abel at cea.fr
Tue Aug 9 17:39:14 CEST 2011
Thank you Mark for the commands. It is indeed what I want.
> On 9/08/2011 10:23 PM, intra\sa175950 wrote:
> > Dear All,
> > For verification purposes, I would like to obtain in a readable format
> > the list of the pairtypes values for a molecule generated by grompp
> > when the gen-pairs directive is set to "yes" in forcefield.itp file.
> > It is possible ? If yes, how?
> I'm not quite sure what you are seeking, but either grompp -pp or the
> interaction list in gmxdump of the resulting .tpr will have enough detail.
> Note that atom numbering starts from zero in the latter, and it is not
> that easy to read. There will be a list of pair interactions that has
> numbers for each pair interaction that are indices into some other list
> of the types of such interactions. You may be best served by simplifying
> the system somehow.
> > Thank you in advance for your response
> > Stephane
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