[gmx-users] OPLS-AA dihedral angles
cetinkayam at psu.edu
Thu Apr 19 22:54:22 CEST 2007
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
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