btw you only need explicit 1-4 for charmm when the 1,4 from the original charmm prm is actually different/specified (i.e. non-conjugated carbons) -- Sent from my Android phone with K-9 Mail. Please excuse my brevity.
"Ricardo O. S. Soares" <ross_...@yahoo.com.br> wrote: Hi Mark, yeah, I'll try it. Thanks for your reply, Ricardo. _____________________________________________ De: Mark Abraham <mark.abra...@anu.edu.au> Para: Discussion list for GROMACS users <gmx-users@gromacs.org> Enviadas: Sexta-feira, 27 de Abril de 2012 10:43 Assunto: Re: [gmx-users] gen_pairs to calculate absent 1-4 interactions in CHARMM36c FF On 27/04/2012 5:21 AM, Ricardo O. S. Soares wrote: Dear users, In GROMACS, does CHARMM36 ff, calculate eventual 1-4 interactions that are absent from the [pairtypes] section of the ffnonbonded.itp file? I ask this because I'm converting cholesterol parameters from CHARMM36c to gmx format, and several 1-4 values are absent in the last two columns of the prm file. Does setting gen_pairs to "yes" in the [defaults] section in the forcefield.itp work? Probably. What documentation exists is probably in the walk-through example of manual 5.7.1. You can probably construct yourself a trivial test case if you wish to verify how things work. Mark -- 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
