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TechnionYP5779 / SimuMole

Computer simulation method that displays the physical movements of atoms and molecules.
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Run simulation brunch #84

Closed HadadIdan closed 5 years ago

HadadIdan commented 5 years ago

We now use basicTrajectoryBuilder.py to create the OpenMM script, since the output of OpenMM_scriptBuilder doesnt work. (Need to be fixed as the latter has more options) Simulation now runs automatically after created. Works both on one and two molecules (by id, not by file)

The simulation was configured to work on @MichaelShohat pc

TODO: fix OpenMM_scriptBuilder fix closing pymol makes the webapp crush fix closing the webapp crushed the pymol (the last 2 probably means to be able to quit pymol by command)

OrYasso commented 5 years ago

This pull request fixes 1 alert when merging be9352046c874d652e6454d02260d6aeb47bcd0d into 49cdaa3ad63d0ccbfd515bd6d8472354ccaadc32 - view on LGTM.com

fixed alerts:

Comment posted by LGTM.com

MichaelShohat commented 5 years ago

lgtm, working and tested with 2 random pdb id's