From owner-chemistry@ccl.net Tue Sep 10 13:36:01 2019
From: "Fabio Gabas fabio.gabas+*+unimi.it" <owner-chemistry[]server.ccl.net>
To: CCL
Subject: CCL: Problem with TINKER AMOEBA simulation
Message-Id: <-53841-190910055536-7654-/YluEHMfzbMvP6tzyHotwQ[]server.ccl.net>
X-Original-From: "Fabio  Gabas" <fabio.gabas:_:unimi.it>
Date: Tue, 10 Sep 2019 05:55:31 -0400


Sent to CCL by: "Fabio  Gabas" [fabio.gabas||unimi.it]
Hello everybody,
I am trying to use TINKER (version 8.6) to calculate the vibrational 
frequencies of the Deoxyguanosine molecule in vacuum, using the AMOEBABIO18 
Force Field.
The harmonic calculation gives good estimates (compared to DFT ones) for all 
the frequencies except for an OH stretching band, involved in an internal 
hydrogen bond.
Even the distance suggests that such interaction is not correctly predicted 
(compared to DFT).
The .key file that I am using is the following:

digits           8
verbose
debug
parameters       amoebabio18.prm
bondtype         morse

Has someone experienced similar problems?
Any suggestions or tips are welcome.
Thanks,
Fabio