I'm sure I could find on my own (eventually), but can someone explain the rationale for the FF99 chi torsion parameters? (Vn/2 = 2.5 kcal/mol, 1-fold, 0 degree phase shift; chi is OS-CT-N*-CK. CK is a purine C8.) Because that function predicts a minimum energy when the OS-CT-N*-CK angle is 180 degrees, which is the syn conformation.
Steven M. Graham, Ph.D.
Associate Professor
Department of Chemistry
St. John's University
8000 Utopia Parkway
Queens, NY 11439
grahams.stjohns.edu
Office: 335 St. Albert Hall
Voice: 718-990-5217
Fax: 718-990-1876
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Aug 08 2013 - 14:00:08 PDT
