From: Nathan A. B. <ba...@ch...> - 2004-07-28 13:07:46
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Hi Michael -- I wouldn't expect a difference but I'd have to see the input file to be sure. Are you seeing different energies? Thanks, Nathan Michael Grabe <mg...@it...> (07-27-2004 18:56:36-0700): >Dear Users, > >I am solving a system with a kappa map that is identically zero. >The kappa map is read into APBS from a previous run; however, >I have the counter ion concentration specified in my present file >to be (A) non-zero and then (B) zero on the other run. >Both solutions use the null kappa map. > >Should I see a difference in the total energy between A and B? > >Thanks, >Michael > >-------------------------------------------------------------------------------------------------- > >Michael Grabe, Ph.D. >HHMI/UCSF >Genetics Development & Behavioral Science Building >1550 4th Street, GD 481 >San Francisco, CA 94143-0725 >tel: ++ 415.476.0421 >http://itsa.ucsf.edu/~mgrabe > > > > End of message from Michael Grabe. -- Nathan A. Baker, Assistant Professor Washington University in St. Louis School of Medicine Dept. of Biochemistry and Molecular Biophysics Center for Computational Biology 700 S. Euclid Ave., Campus Box 8036, St. Louis, MO 63110 Phone: (314) 362-2040, Fax: (314) 362-0234 URL: http://www.biochem.wustl.edu/~baker PGP key: http://cholla.wustl.edu/~baker/pubkey.asc |