From: Amira Yu (
Date: Fri Oct 30 2015 - 09:22:24 CDT

Dear VMD users,
  I have a some simple aromatic molecules that need to be optimized. I have
a question on ffTK charge optimization when I watched the toturial. I found
the aliphatic H atoms were excluded for the charge optimization because of
CGenFF had assigned them already. Is that still acceptible that we also
include those H atoms, since those Hs also participate in H-bonding
interactions with water, and appropriately set the constraints, so that
those H atoms will have a reasonable charges compared with CGenFF assigned
   Thank you so much.
Best regards,