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From: Chaya Stern (chaya.stern_at_choderalab.org)
Date: Wed Apr 01 2015 - 15:57:28 CDT
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Hello,
I'm optimizing the bonds, angles and dihedrals for two molecules. There is
some overlap of atom types so is there a way to optimize the parameters
such that the bond length or angles that are the same between these two
molecules are constrained to be equal? In other words, can I optimized two
molecules together?
Thank you,
Chaya
-- Chaya D Stern Memorial Sloan Kettering Cancer Center Tri-Institutional Chemical Biology Program
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- Reply: Mayne, Christopher G: "Re: fftk bonded parameter optimization"
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