[gmx-users] Obtain in a readable format the pairtypes values generated by grompp
Mark.Abraham at anu.edu.au
Tue Aug 9 15:22:05 CEST 2011
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
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users