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calpolyccg / MDSAPT

SAPT energy calculator built using MDAnalysis and Psi4
GNU General Public License v3.0
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SAPT tests are too slow #34

Open ALescoulie opened 2 years ago

ALescoulie commented 2 years ago

SAPT Tests are too slow

Problem

At the moment the SAPT tests run a pair on 4AKE, the structure used in the MDAnalysis test files, and since it is running two amino acids are the dimer in SAPT it takes a large amount of time.

Possible Solution

We could make a very short trajectory of two helium atoms so that the SAPT calculation is faster while still ensure that core functionality is maintained. This would also reduce the size of our package by negating the need for a larger trajectory for tests.

ALescoulie commented 2 months ago

I think I could run a MD simulation that is just hydrogen gas or water and that would give simple calculations for the CI.