Hi, I currently ran a simulation on a Protein/DNA complex. I attempted MMPBSA on it and all the output files were generated except statistics.out. When I looked at com.all.out, lig.all.out and recall.out, it was NaN for VDWAALS, 1-4 VDW, ANGLE, 1-4 EEL. Therefore, I presume MMPBSA did not run successfully. Thus, how can I run MMPBSA on such a complex then? I set the receptor to be the protein and the ligand to be the DNA. Thanks.
Regards
Yip Yew Mun
Graduate, PhD
Chemistry and Biological Chemistry
School of Physical and Mathematical Sciences
Nanyang Technological University
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Received on Fri Jan 31 2014 - 23:30:02 PST
