On 04/30/2013 03:05 PM, Jan-Philip Gehrcke wrote:
> So, while we are waiting for someone to comment on this who is more
> familiar with PBSA [...]
It looks like this issue is being taken care of, thanks to Qin and Ray.
Jason, there is one small issue with the output in
FINAL_RESULTS_MMPBSA.dat when using inp=1. In the sections for complex,
receptor, and ligand only "ENPOLAR" appears. In the "differences"
section, also EDISPER appears, with a value of 0.
Also, I have seen in the code that there is a print_summary_csv() method
somewhere whose purpose seems to be to write the same information as in
FINAL_RESULTS_MMPBSA.dat to a CSV file -- but from the docs and from the
code I was not able to find the external interface to this method. Do
you have plans to provide the results in FINAL_RESULTS_MMPBSA.dat in a
machine-readable output file (not surprisingly the
FINAL_RESULTS_MMPBSA.dat 'format' itself has changed between MMPBSA.py
versions...)?
All the best,
Jan-Philip
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri May 03 2013 - 03:00:02 PDT
