I've been playing around with the recently reported cavity correction for
3D-RISM-KH (Truchon, *et al. J. Chem. Theory Comput. *2013).
This required writing a very basic python program to perform numerical
integration of the direct correlation function (--cuv) output based on a
cavity cutoff determined by the site-site interaction energy (--uuv). For
this purpose I used the "gridData" module, which I believe is part scipy.
This is essentially just an object orientation of the dx file (and then
some). However, all dx files outputted by rism3d.snglpnt contain an extra
line at the end that causes the parser to fail:
object "Untitled" call field
Deleting this line fixes the problem. Is this an overly strict
implementation in gridData or is this frivolous output from rism3d? Is this
output supposed to mean something? I am clearly not an expert on the finer
points of dx files.
Thanks,
Brian
--
================================ Current Address =======================
Brian Radak : BioMaPS
Institute for Quantitative Biology
PhD candidate - York Research Group : Rutgers, The State
University of New Jersey
University of Minnesota - Twin Cities : Center for Integrative
Proteomics Room 308
Graduate Program in Chemical Physics : 174 Frelinghuysen Road,
Department of Chemistry : Piscataway, NJ
08854-8066
radak004.umn.edu :
radakb.biomaps.rutgers.edu
====================================================================
Sorry for the multiple e-mail addresses, just use the institute appropriate
address.
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Received on Mon Mar 10 2014 - 07:30:02 PDT
