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Implement strict 1 graph per moltype strategy

Open fgrunewald opened this issue 3 years ago • 0 comments

Currently because each molecule in a system is represented by one graph memory consumption for large systems is huge and system sizes are limited to 3 million particles. This can probably be alleviated by changing the logic of how vermouth molecules are used. Instead of storing a single graph per molecule it should be possible to store a single graph per molecule-type.

fgrunewald avatar Dec 25 '20 12:12 fgrunewald