Hi,
I am trying to apply OPLS force field in AMBER to simulate a box with benzonitrile molecules. I knew that the combine rules of AMBER are as following:
Epsilon (well-depth) is the geometric mean of the two input values. r* (distance at the minimum) is the sum of the two input values.
I am wondering what the combine rules for OPLS force field is in AMBER. Because in OPLS force field, epsilon and r are both geometric mean of the two input values. If amber still uses its original combine rules for OPLS force field, it will generate wrong parameters for the benzonitrile molecules. If amber still uses its original combine rules for OPLS force field, how to convert the parameters from OPLS force field to Amber force field, i.e. add modifications in frcmod file?
Could anyone help me about this problem? Thanks in advance.
Sincerely,
Guoxiong Su
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Dec 15 2011 - 09:30:02 PST
