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No charge-charge interaction calculation #235

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mircodaniel opened this issue Sep 21, 2023 · 1 comment
Open

No charge-charge interaction calculation #235

mircodaniel opened this issue Sep 21, 2023 · 1 comment

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

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@mircodaniel