Well, impressive explanation! Thank you very much! Steven
On Fri, May 11, 2012 at 4:38 PM, Richard Broadbent < richard.broadben...@imperial.ac.uk> wrote: > here is a simple example (for more complex ones see the existing > residues in an aminoacids.rtp) > > assume molecule looks like > > A-B-C > > where the -'s are bonds > > with residues AAA, BBB, CCC containing the corresponding atoms, > then the .rtp should contain something like: > > [ AAA ] > [ atoms ] > A typeA chargeA 1 > [ bonds ] > A +B > > [ BBB ] > [ atoms ] > B typeB chargeB 1 > [ bonds ] > B -A > B +C > > [ CCC ] > [ atoms ] > C typeC chargeC 1 > [ bonds ] > C -B > > the + and - define which direction the connection should go > > I hope that's helpful > > Richard > > On Fri, 2012-05-11 at 15:43 +0100, Steven Neumann wrote: > > Dear Gromacs Users, > > > > I created my own residues in aminoacids.rtp which each is formed of > > one atom. I would like to somehow create bonds between then using > > standart harmonic potential. Could you please advise how to do this? > > > > Stevem > > -- > > 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 >
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