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-- Ray Luo, Ph.D. Professor, Biochemistry, Molecular Biophysics, and Biomedical Engineering University of California, Irvine, CA 92697-3900 On Fri, Jan 31, 2014 at 11:12 PM, Yip Yew Mun <yipy0005.gmail.com> wrote: > 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 > > _______________________________________________ > AMBER mailing list > AMBER.ambermd.org > http://lists.ambermd.org/mailman/listinfo/amber _______________________________________________ AMBER mailing list AMBER.ambermd.org http://lists.ambermd.org/mailman/listinfo/amberReceived on Sun Feb 02 2014 - 09:30:02 PST