VMD-L Mailing List

From: surya narayanan chandrasekaran (sonofsunsurya_at_gmail.com)
Date: Tue Jul 02 2013 - 11:08:33 CDT

Hi,

while Using FFTK in the charge optimization step the TK places three water
molecules for a single carbonyl oxygen atom. and the interaction energy for
the three positions are 120, 0.1, 120 Kcal/mol but the interaction energies
are still higher and contradictory to literature values. so I reduced the
angles and the IE reduces . so i wanted to know that whether repositioning
of water molecule for interaction enrgies is acceptable or reliable.

Thank q
surya
-
Suryanarayanan C
M.S Chemist
01742857830