Hello –


You can remove the volume term by setting the press variable to zero and can remove the LJ integral term by setting bconc to zero.





Nathan Baker

Laboratory Fellow

Pacific Northwest National Laboratory




From: Rosana Collepardo [mailto:r.collepardo@gmail.com]
Sent: Wednesday, October 30, 2013 2:43 AM
To: apbs-users@lists.sourceforge.net
Subject: [apbs-users] apolar solvation energy calculation




I am trying to calculate an approximate apolar solvation energy of a protein with apbs and wanted to know if the parameter files for LJ radii and well-depths are already available?


Alternatively, is it possible to use a simpler approach that does not require these parameters? For instance: surften*SASA  as discussed in the iAPBS paper?


Many thanks!