[gmx-users] Partial charges

rose rahmani rose.rhmn93 at gmail.com
Fri Jun 1 08:49:27 CEST 2018


I used QM for calculating atoms partial charges for ZnS nanotube but it has
totally -0.04 charge. I want to study the interaction of this nanotube with
some biomolecules by AMBER99SB force field.
Is it wrong to calculate these interaction in presence of -0.04 charge by
this force field? Should i neglect it?
Would you please help me or give me a suggestion?

Best regards

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