Dear Amber users and developers,
I am performing MMPBSA calculations on BMP2/hyaluronic acid complexes.
However, in the resulting file, this error appears:
"INCOSISTENCY EXIST WITHIN INTERNAL POTENTIAL TERMS (BOND, ANGLE
AND/OR DIHEDRAL)
Indeed, I obtain a dG value that is negative (as expected) but
senseless: -1178 Kcal/mole.
Observing the results, I see that the anomalous contribution is given
by DIHED term, which is equal to -1128.6576.
Bond term is equal to 0, while angle contribution is equal to -7.2694.
Is there a problem with prmtop files?
I used ff03.r1 force field for BMP2 and GLYCAM_06 for hyaluronic acid.
Thank you in advance for your help.
Tommaso Casalini, Ph.D. fellow
CFA lab, Politecnico di Milano
----------------------------------------------------------------
This message was sent using IMP, the Internet Messaging Program.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Mar 01 2012 - 08:00:03 PST
