Re: [Apbs-users] finite element method?
Biomolecular electrostatics software
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From: Nathan A. B. <ba...@ch...> - 2003-06-30 23:19:29
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Dear Dr. Vallejo -- No references right now. In principle, the FEM solver should be faster since the computational effort can be placed in the regions where the solution changes most rapidly. In practice, we haven't found an error estimator (to guide refinement of the mesh) which allows us to realize this advantage. However, we're making progress; FEM methods should offer the best performance in the long-term. Thanks, Nathan Diego Vallejo <va...@if...> (06-30-2003 18:22:36-0300): >Dear all, > >How is the comparison of FEM and MGrid calculations? > >Any reference to review this issue? > >Thanks >Diego > >-----Mensaje original----- >De: apb...@ch... >[mailto:apb...@ch...]En nombre de Nathan A. Baker >Enviado el: Lunes, 30 de Junio de 2003 08:06 a.m. >Para: rog...@em... >CC: apb...@ch...; Michael J. Holst >Asunto: Re: [Apbs-users] finite element method? > > >Hello -- > >MC is required for use of the FEM features of APBS. Mike Holst (Cc'ed >above), the author of MC, has indicated that MC should be released to >the public in the near future. I would encourage you to contact him >for more details about obtaining MC. > >Thank you for your interest in APBS. > >Sincerely, > >Nathan Baker > >rog...@em... <rog...@em...> (06-27-2003 14:35:27-0400): >> I was unable to obtain MC and, looking through the source I noticed that >FEM >>was disabled. Supposedly PMG contains the multigrid code, using Vgrid >objects >>to hold the "cartesian mesh data". My questions are: Is PMG using the >finite >>element method? If I obtain MC, will APBS be able to use FEM, and can I >even >>get MC?? >> >>Thanks, Dave >>_______________________________________________ >>apbs-users mailing list >>apb...@ch... >>http://cholla.wustl.edu/mailman/listinfo/apbs-users >End of message from rog...@em.... > >-- >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 > >--- >Outgoing mail is certified Virus Free. >Checked by AVG anti-virus system (http://www.grisoft.com). >Version: 6.0.493 / Virus Database: 292 - Release Date: 25/06/2003 End of message from Diego Vallejo. --=20 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 |