Dear AMBERI have a problem with running MMPBSA.py, and hope you could answer me.I have tested MMPBSA.py and it passed.During working on my system, I got this errorPreparing trajectories with ptraj... Error! Ptraj failed. Check coordinate and topology files for the complex.NOTE: All files have been retained for debugging purposes. Type MMPBSA.py --clean to erase these files.
My system contains Zinc and Calcuim ions, should I modify something in MMPBSA.py script? Also, where should I add the bondi radii, as I did in mm_pbsa_calceneent.pm during using serial MM-PBSA?You should know that my system works well when I use the serail MM-PBSA.Thanks in advanceS. Bill
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Received on Wed Feb 10 2010 - 16:00:03 PST
