Hi everybody,
I've just concluded two MMPBSA calculations using the same ligand but different receptor.
Receptor 1 gives DELTA G binding = -32.9069 +/- 4.8997 0.3465
Receptor 2 gives DELTA G binding = -2456.5838 +/- 369.3755 15.0797 with the following WARNINGS
WARNING: INCONSISTENCIES EXIST WITHIN INTERNAL POTENTIAL TERMS (BOND, ANGLE, AND/OR DIHED).
CHECK YOUR INPUT FILES AND SYSTEM SETUP. THESE RESULTS MAY NOT BE RELIABLE (check differences)!
Common causes include improperly used initial_traj variable or improperly set masks.
WARNING: INCONSISTENCIES EXIST WITHIN 1-4 NON-BONDED TERMS.
CHECK YOUR INPUT FILES AND SYSTEM SETUP. THESE RESULTS MAY NOT BE RELIABLE (check differences)!
Common causes include improperly used initial_traj variable or improperly set masks.
The most common cause of this is inconsistent charge definitions across topology files.
How does one check for inconsistent charge definitions across topology files? Any other hint in what to look for will be most useful.
Thanks in advance
George
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Received on Wed Aug 18 2010 - 01:00:04 PDT
