[gmx-users] CHARMM27 Equilibrating Settings
pcl at uab.edu
Fri Sep 21 00:54:03 CEST 2012
Lara Bunte <lara.bunte at yahoo.de> wrote:
>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
>gmx-users mailing list gmx-users at gromacs.org
>* 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-request at 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.
More information about the gromacs.org_gmx-users