Thread: [Apbs-users] UHBD units in APBS
Biomolecular electrostatics software
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From: Pachov, G. <geo...@em...> - 2007-02-18 23:40:50
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Dear APBS users, I would like to ask you a simple question regarding the units of the = UHBD format written by APBS. In APBS there is an option to save the = potential in UHBD format. Howeber, it is not clear to me whether this = new ASCII UHBD format is in the same units as in UHBD. I mean the = dimensionless potential in APBS is in kT/e and in UHBD is in kcal/mol/e, = so if I save file in ASCII UHBD format should I convert it to the UHBD = units or it is already done by APBS? Thanks, Georgi=20 |
From: Nathan B. <ba...@cc...> - 2007-02-21 01:48:56
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Dear Georgi -- APBS's UHBD output is in kT/e; it will definitely need to be converted (kT/e ~ 26 mV at 300 K) to the appropriate units before it's used in other programs. Thanks! -- Nathan On Feb 18, 2007, at 5:36 PM, Pachov, Georgi wrote: > Dear APBS users, > > I would like to ask you a simple question regarding the units of > the UHBD format written by APBS. In APBS there is an option to save > the potential in UHBD format. Howeber, it is not clear to me > whether this new ASCII UHBD format is in the same units as in UHBD. > I mean the dimensionless potential in APBS is in kT/e and in UHBD > is in kcal/mol/e, so if I save file in ASCII UHBD format should I > convert it to the UHBD units or it is already done by APBS? > > Thanks, > Georgi > > ---------------------------------------------------------------------- > --- > Take Surveys. Earn Cash. Influence the Future of IT > Join SourceForge.net's Techsay panel and you'll get the chance to > share your > opinions on IT & business topics through brief surveys-and earn cash > http://www.techsay.com/default.php? > page=join.php&p=sourceforge&CID=DEVDEV________________________________ > _______________ > apbs-users mailing list > apb...@li... > https://lists.sourceforge.net/lists/listinfo/apbs-users -- Associate Professor, Dept. of Biochemistry and Molecular Biophysics Center for Computational Biology, Washington University in St. Louis Web: http://cholla.wustl.edu/ |