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TinkerTools / tinker9

Tinker9: Next Generation of Tinker with GPU Support
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No charge-charge interaction calculation #235

Open mircodaniel opened 1 year ago

mircodaniel commented 1 year ago

I found a bug in Tinker9. When I use the keyword 'NONBONDTERM ONLY' in the .key file, Tinker9 only calculates van der Waals term and charge-charge interaction is always zero.

Bug_Tinker9 2023-09-21

mircodaniel commented 1 year ago

A little more precisly the issue occurs when I use MMFF force field. With other force fields (OPLSAA and AMOEBA09) I have no problem.