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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 2/1/12 11:28 AM, "David A Case" <case.biomaps.rutgers.edu> wrote: >On Tue, Jan 31, 2012, Crowley, Michael wrote: > >> I wonder if there is something wrong with either my approach or with the >> antechamber process. >> Something as simple as ethane gives charges that do not add to zero >> (+0.00200). > >The sqm program only prints Mulliken charges to three decimal places. >Then >when atom charges are symmetrized (so the equilvalent atoms have the same >charge), round-off errors can accumulate. > >Try changing the qm2_print_charges.F90 file to print an extra digit of >precision for the Mulliken charges. I'm guessing (hoping) that >antechamber >will pick that up, and you will get results closer to zero. > >....dac > > >_______________________________________________ >AMBER-Developers mailing list >AMBER-Developers.ambermd.org >http://lists.ambermd.org/mailman/listinfo/amber-developers _______________________________________________ AMBER-Developers mailing list AMBER-Developers.ambermd.org http://lists.ambermd.org/mailman/listinfo/amber-developersReceived on Wed Feb 01 2012 - 11:00:02 PST