Water molecules "flying away" in Gaussian calculation of "water int" step in FFTK

From: Alexandre Suman de Araújo (alexandre.suman_at_unesp.br)
Date: Wed Nov 10 2021 - 15:02:08 CST

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Hi all

I am modeling a ligand using FFTK and I am observing a strange behavior in
the water interaction step.

In FFTK I define hydrogen bond acceptors and donors. and water molecules
are placed in an initial conformation for Gaussian energy calculation.

I run the Gaussian calculations and the results for interactions where my
ligand is a hydrogen bond ACCEPTOR (oxygen atoms from ligand interacting
with hydrogen from water) are ok, with the system finding the minimum
energy distance as a few Angstroms. However, the results in which my ligand
is hydrogen bond DONOR (hydrogen atom from ligand interacting with oxygen
from water), the water molecules go far away, not finding a near energy
minimum.

Does someone who faces this problem sometimes could help me?

Regards

-- 
Prof. Dr. Alexandre Suman de Araujo
Departamento de Física
Instituto de Biociências, Letras e Ciências Exatas - IBILCE
Universidade Estadual Paulista
e-mail: alexandre.suman_at_unesp.br
Phone: +55 (17) 3221-2566/3221-2240

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