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-- Michael F. Crowley, Ph.D. Principal Scientist, Biomolecular Sciences Division National Renewable Energy Laboratory 1617 Cole Blvd. Golden, CO 80401 303-384-6345 office 303-887-0149 cell On 4/3/12 2:39 PM, "Albert" <mailmd2011.gmail.com> wrote: >Hi Mike: > thanks a lot for kind advices. > yes, there are also several .top file. > >best > > > >On 04/03/2012 10:35 PM, Crowley, Michael wrote: >> Albert, >> Try doing the merge, merging each section (bonds, angles, ...) of each >> file into one file. >> Once that is done, try running charmm with the new parameter file >>instead >> of multiple files, making sure the energies match (even better check the >> forces using coor force/write coor). If the match is good, then you can >> write out a new psf for the new parameter file to use in chamber. >> Are there multiple topology files also (I noticed *.top in your >>command)? >> Mike >> > > >_______________________________________________ >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 Tue Apr 03 2012 - 14:00:04 PDT