Project description

mdvwhole

Density based object completion over PBC. This repository eventually will be merged with MDVoxelSegmentation.

Install the dependencies at the top of whole.py using pip.

Making a single gro whole:

python whole.py -f your_gro.gro -x your_gro -o whole.gro

Making a trajectory whole:

python whole.py -f your_gro.gro -x your_xtc -o whole.xtc

Using a non-default selection:

python whole.py -f your_gro.gro -x your_xtc -o whole.xtc -sel 'not resname W WF ION and not name PO4'

These details have not been verified by PyPI

0.0.7.1

Sep 19, 2022

0.0.7

Jun 29, 2022

0.0.6

Jun 29, 2022

0.0.5

Jun 13, 2022

0.0.4

Apr 10, 2022

0.0.3

Feb 2, 2022

0.0.2

Jan 28, 2022

This version

0.0.1

Jan 28, 2022

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Uploaded Jan 28, 2022 Source

Uploaded Jan 28, 2022 Python 3

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