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.

 

Thanks,

 

--

Nathan Baker

Laboratory Fellow

Pacific Northwest National Laboratory

+1-509-375-3997

http://www.linkedin.com/in/nathanandrewbaker/

 

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

 

Hello,

 

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!

Rosana