------------------------------------------------------------------------------
Dive into the World of Parallel Programming! The Go Parallel Website,
sponsored by Intel and developed in partnership with Slashdot Media, is your
hub for all things parallel software development, from weekly thought
leadership blogs to news, videos, case studies, tutorials and more. Take a
look and join the conversation now. http://goparallel.sourceforge.net
_______________________________________________
apbs-users mailing list
apbs-...@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/apbs-users
Hi Kherim –
I do not. However, you might be able to get an estimate by multiplying atomic charge by the solvent-accessible surface area (SASA) associated with each atom. You can evaluate the per-atom SASA in an APBS APOLAR (http://www.poissonboltzmann.org/docs/apbs-overview/#apolar) calculation with the CALCENERGY COMPS keyword (http://www.poissonboltzmann.org/docs/apbs-overview/#apolarkeywords).
Thanks,
--
Nathan Baker
Laboratory Fellow and Technical Group Manager
Applied Statistics and Computational Modeling Group
Pacific Northwest National Laboratory
Hi Kherim –
I know that Rebecca Wade’s MolSurfer software has provided visualization support for these types of quantities – I’m not sure if she has quantitative output as well. I’ve Cc’ed her on this email.
Thanks,
--
Nathan Baker
Laboratory Fellow and Technical Group Manager
Applied Statistics and Computational Modeling Group
Pacific Northwest National Laboratory
From: Kherim Willems [mailto:kherim...@gmail.com]
Sent: Monday, January 12, 2015 01:58
To: apbs-...@googlegroups.com
Cc: Baker, Nathan; Jurrus, Elizabeth R; kherim...@gmail.com; Star, Keith; apbs-...@lists.sourceforge.net
Subject: Re: [apbs-users] Protein surface charge density
Hi Nathan,