Thank you Mark for the commands. It is indeed what I want.
Stephane > 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. > > Mark > > > Thank you in advance for your response > > > > Stephane -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
