Hi Tomek –

 

Your first question is straightforward to answer:  you should use the mergedx program that is distributed with APBS (http://www.poissonboltzmann.org/apbs/user-guide/apbs-tools/mergedx2). 

 

For the second question, are you referring to the output files you generate with “write atompot”?  Would you be willing to share some examples?

 

Thanks,

 

--

Nathan Baker

Laboratory Fellow and Technical Group Manager

Applied Statistics and Computational Modeling

Pacific Northwest National Laboratory

+1-509-375-3997

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

 

From: Tomek Wlodarski [mailto:tomek.wlodarski@gmail.com]
Sent: Monday, February 17, 2014 9:11 AM
To: apbs-users@googlegroups.com
Subject: [apbs-users] merge atompot flat file

 

Hi,

 

I am using atompot flag for my run with 4 cores.

I end up with 4 txt files. My question is how I should merge those files into one?

I noticed that some atoms have non zero value in mor than one file - so should I add this values to get proper electrostatic potential on this atom?

Thanks.

Best,

 

tomek