choderalab / saltswap

Package to fluctuate the number of counterions in an OpenMM simulation
MIT License
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Minor changes to the storage of simulation results #9

Closed gregoryross closed 7 years ago

gregoryross commented 7 years ago

Details

gregoryross commented 7 years ago

Thanks for looking through this @bas-rustenburg.

Let me know if/how your test passes though.

My tests are passing.

Before merging, I'll now simplify the dimensions of the arrays I'm storing and switch to storing data in 32 bit following suggestions by @jchoderas. My preliminary simulations are producing large NetCDF files and I don't think I need 64 bit precision with the variables I'm storing.

jchodera commented 7 years ago

In case you wanted more info on chunksize.

gregoryross commented 7 years ago

Thanks @jchodera