[gmx-users] CHARMM27 Equilibrating Settings

Peter Lai 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
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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.

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