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-- Ray Luo, Ph.D. Professor, Biochemistry, Molecular Biophysics, Chemical Physics, Chemical and Biomedical Engineering University of California, Irvine, CA 92697-3900 On Wed, Feb 11, 2015 at 4:03 AM, Jason Swails <jason.swails.gmail.com> wrote: > On Wed, Feb 11, 2015 at 3:59 AM, a.mohseni <a.mohseni.modares.ac.ir> wrote: > >> >> >> -----Original Message----- >> From: "ammar mohseni" <a.mohseni.modares.ac.ir> >> To: <amber.ambermd.org'> >> Date: Wed, 11 Feb 2015 04:25:23 +0330 >> Subject: MMPBSA >> >> >> >> Hi Dear >> >> I have the problem in the result of MMPBSA. >> >> I rerun the tutorial of MMPBSA in amber website. >> >> But my result in FINAL_RESULTS_MMPBSA.dat are different with on the >> website. >> >> One of different is the ECAVITY value. This value is not exist in my >> result files. >> Please help me. >> > > The tutorial is out of date. The "ECAVITY" term is now called "ENPOLAR". > In particular, if you want results closer to what you find in the tutorial, > I believe you need to set "inp=1" in the &pb section of the input file. > (That will also get rid of the EDISPER term that does not occur in the > tutorial). > > HTH, > Jason > > -- > Jason M. Swails > BioMaPS, > Rutgers University > Postdoctoral Researcher > _______________________________________________ > 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 Wed Feb 11 2015 - 14:00:03 PST