Placevent solvent placement software
Project description
The details of the algorithm are described in:
Placevent: An algorithm for prediction of explicit solvent atom distribution – Application to HIV-1 protease and F-ATP synthase Daniel J. Sindhikara, Norio Yoshida, Fumio Hirata
Utilizes 3D-RISM output to place solvent or ions in highest likelihood locations. Matches well with experiment in test cases.
Typical usage often looks like this:
placevent.py mydxfile.dx 55.5 > O.pdb
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Source Distribution
placevent-1.2.2.tar.gz
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