[gmx-users] OPLS-AA dihedral angles

MURAT CETINKAYA cetinkayam at psu.edu
Thu Apr 19 22:54:22 CEST 2007

Hi all,

I am trying to obtain proper dihedral parameters for  CA-CT-CT-CA  type, which is not in the OPLS-AA database. I have found a set for periodic dihedral type (from AMBER database) but I dont know how to convert that into RB form. GMX Manual does not mention how to convert periodic proper terms into RB form. 

So, my questions are:1) Can I put periodic dihedral parameters into OPLS-AA database?2) If (1) is no, then how can I convert periodic type into RB form? Is there any specific point to consider when using AMBER terms? (e.g. multiplying coefficients by 2)
Does anyone readily have the CA-CT-CT-CA dihedral parameters :) Thanks in advance,Murat CETINKAYA
The Pennsylvania State University

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20070419/dce87a1c/attachment.html>

More information about the gromacs.org_gmx-users mailing list