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choderalab / saltswap

Package to fluctuate the number of counterions in an OpenMM simulation
MIT License
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Added new scripts for benchmarking updateParametersInContext #2

Closed gregoryross closed 7 years ago

gregoryross commented 7 years ago

A set of scripts have been written for benchmarking updateParametersInContext in various different conda environments. The test system is a box of water in which the non-bonded parameters of a water molecule are switched partially 'off' and 'on'.