Hi, I just recently learned from the mailing list that there is an -pp option in grompp, which should write all parameters into a single top file. Haven't tried it yet, but it should work.
/Flo ------- Dr. rer. nat. Florian Dommert Institut für Computerphysik Universität Stuttgart Allmandring 3 D-70569 Stuttgart Tel.: 0711-68563613 Fax: 0711-68563658 > -----Ursprüngliche Nachricht----- > Von: gmx-users-boun...@gromacs.org [mailto:gmx-users- > boun...@gromacs.org] Im Auftrag von gromacs query > Gesendet: Dienstag, 18. Juni 2013 10:42 > An: Discussion list for GROMACS users > Betreff: Re: [gmx-users] to print parameters used from force field > > Dear Mark, > > > >> Grep? > > Sorry but I mean to say I have say .itp file like this > > [ bonds ] > ; ai aj funct c0 c1 c2 c3 > 1 2 1 > and so on.... > > [ angles ] > ; ai aj ak funct c0 c1 c2 c3 > 2 1 3 1 > and so on..... > > So I want to extract params from oplsaa for all these. Or do I need to map > atom types for these atom numbers then only I can extract or is there any > inbuilt Gromacs module in this regard > > regards, > > > > On Tue, Jun 18, 2013 at 11:32 AM, Mark Abraham > <mark.j.abra...@gmail.com>wrote: > > > Grep? > > On Jun 18, 2013 10:23 AM, "gromacs query" <gromacsqu...@gmail.com> > wrote: > > > > > Dear All, > > > > > > Is there any way to print parameters used for system (just for the > > > atomtypes present in system). I have all necessary files (top, tpr, gro > > and > > > oplsa.ff) > > > > > > regards, > > > Jiom > > > -- > > > gmx-users mailing list gmx-users@gromacs.org > > > 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 gmx-users-requ...@gromacs.org. > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > -- > > gmx-users mailing list gmx-users@gromacs.org > > 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 gmx-users-requ...@gromacs.org. > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > -- > gmx-users mailing list gmx-users@gromacs.org > 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 gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
