Hi all, in another thread it was recommended that instead of changing the atom types by analogy to ones with the desired parameter already assigned, that instead one should assign bonded parameters by analogy. I was just wondering how this is better? As long as the atom type isnt too different, then why would the torsions not work out right? If the parameters are interrelated, what makes it better to add one term to an atom type rather than changing all the terms (to ones that are supposed to be together)? -- 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] changing atom types versus adding dihedrals to atom types
Rafael I. Silverman y de la Vega Wed, 11 Sep 2013 15:24:27 -0700
- [gmx-users] changing atom types versus ad... Rafael I. Silverman y de la Vega
- Re: [gmx-users] changing atom types ... Justin Lemkul
- Re: [gmx-users] changing atom ty... Rafael I. Silverman y de la Vega
- Re: [gmx-users] changing ato... Justin Lemkul
- Re: [gmx-users] changing... Rafael I. Silverman y de la Vega
- Re: [gmx-users] cha... Justin Lemkul
- Re: [gmx-users]... Rafael I. Silverman y de la Vega
- Re: [gmx-us... Rafael I. Silverman y de la Vega
- Re: [gmx-us... Justin Lemkul
- Re: [gmx-us... Justin Lemkul