Lara Bunte <lara.bu...@yahoo.de> wrote: >Hello >In my former questions I got some answers that leads me to following >question (I am really thankful for that. This mailing list and the >people here are great :-) ). > >I am using a CHARMM27 force field and it seems that I often used wrong >settings in equilibrating and energy minimization. Some of this setting >are told to me but I have now the questions: > >Where do I find this parameters for equilibrating and minimization for >the CHARMM27 force field? I tried google and mostly I found my own >questions here in this mailing list :( > >Thanks for help > >Greetings >Lara > >-- >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
I have not found any rationale for changing the cutoffs during equilibration with charmm27. For some special cases (minimization in vacuum) I might increase/double the cutoffs just so each particle sees more neighbors due to the otherwise lower particle density. For MD runs (equilibration or production) I obtained my cutoffs from Roland Schulz at Oak Ridge National Laboratory: http://cmb.ornl.gov/members/z8g/cheat-sheet-for-gromacs) -- Sent from my Android phone with K-9 Mail. Please excuse my brevity. -- 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
