Summary: Utilizes 3D-RISM output to place solvent or ions in highest likelihood locations. Matches well with experiment in test cases.

Programming language:python 2.7

Dependencies: numpy

Latest package version: Here

Notes:

  1. This package acts on “.dx” volumetric data of 3D distribution functions which is the output format of 3D-RISM calculations for AMBER and Ambertools. It is not proprietary format.

  2. Install it via pip --> pip install placevent

  3. PLEASE let me know if you have trouble with the software, I’ve noticed some minor bugs which I’ve fixed but may have given trouble to some in the interim.

Tutorial../../../../Tutorials/Entries/2012/1/1_Using_3D-RISM_and_PLACEVENT.html
Publication../../../../Publications/Entries/2012/4/20_Placevent_solvent_placement.html
Related media../../../../Media/Entries/2012/6/22_PLACEVENT_placed_waters_using_3D-RISM.html
DOWNLOAD via Githubhttps://github.com/dansind/Placevent

INSTALL via pip: “pip install placevent”