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UCL-CCS / BAC2

A tool for the automation of molecular simulations using multiple engines, focusing on binding affinity calculations
Apache License 2.0
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Run free energy calculation on multicore cluster #47

Closed kristofarkas closed 7 years ago

kristofarkas commented 7 years ago

BAC2.0 is in a shape now where we can run some kind of calculation (TIES, ESMACS or something else) on a supercomputer (e.g. Grace).

kristofarkas commented 7 years ago
dww100 commented 7 years ago

That seems a good list to me. I guess the Vanilla MD should be tested through MMPBSA analysis - i.e. basically thought of as an ESMACS run

dww100 commented 7 years ago

@kristofarkas Have you completed any of these tests yet?

kristofarkas commented 7 years ago

Gromacs alchemical is held up because of input topology/parameter creation. But that is not the point of this Issue, so otherwise completed.

dww100 commented 7 years ago

Cool - I'm going to close this and add a specific GMX alchemical one