From: Michael L. <mgl...@gm...> - 2010-09-03 13:45:17
|
Hi Nick, Could you send me a specific example of this happening? Feel free to email it to me off-list if you'd like. One thing I can think of off-hand is that the most recent version of the plugin defaults to using more memory for the electrostatics calculation, which can certainly make a difference for bigger systems. Thanks, -Michael On Thu, Sep 2, 2010 at 4:35 PM, Noinaj, Nicholas (NIH/NIDDK) [F] < no...@ni...> wrote: > Hi, > > > > I have noticed an 'odd' behavior when calculating electrostatic surface > potential representations between the APBS Tools (v1.2r3) and APBS Tools2 > (v1.3) where the results are significantly different depending on which > version of Pymol I use (recently upgraded to 1.3 and noticed this when > re-making a figure that was originally made using 1.2r3)! > > > > I am just wondering, has anyone else observed similar behavior? The > results from v1.3 look more accurate, which worries me somewhat about the > figures I have previously made using the v1.2r3 APBS plugin! While i am > happy using v1.3 (which agrees reasonably well with other programs), people > currently using v1.2r3 or the like might want to investigate further by > comparing their results to v1.3. > > > > Thanks in advance for any feedback! > > > > > > > > > > > > Cheers, > > Nick > > > > > > > > > > > > > > > > > > -------------------------------- > > > > [ Nicholas Noinaj ] > > the Buchanan Lab > > Laboratory of Molecular Biology > > LMB-NIDDK, NIH > > 50 South Drive, Room 4505 > > Bethesda, MD 20892-8030 > > 1-301-594-9230 (lab) > > 1-859-893-4789 (cell) > > no...@ni... > > > > [ the Buchanan Lab ] > > http://www-mslmb.niddk.nih.gov/buchanan/ > > > > > > > > > > > > > ------------------------------------------------------------------------------ > This SF.net Dev2Dev email is sponsored by: > > Show off your parallel programming skills. > Enter the Intel(R) Threading Challenge 2010. > http://p.sf.net/sfu/intel-thread-sfd > _______________________________________________ > PyMOL-users mailing list (PyM...@li...) > Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users > Archives: http://www.mail-archive.com/pym...@li... > -- Michael Lerner, Ph.D. IRTA Postdoctoral Fellow Laboratory of Computational Biology NIH/NHLBI 5635 Fishers Lane, Room T909, MSC 9314 Rockville, MD 20852 (UPS/FedEx/Reality) Bethesda MD 20892-9314 (USPS) |