Re: [AMBER] Regarding Glucose dynamics

From: Lachele Foley <>
Date: Tue, 14 Nov 2017 09:55:38 -0500

I think the problem is the combination of parameters. That is, the issue
is: "parameter (Mulliken,Lowedin,ESP,RESP and 0GA+ROH charges) that i got
from orca".

Force fields are made to work together as a unit. They are also made to
work with a specific functional form. It is generally a bad idea to
combine parameters from different places. It can work sometimes, but
there's no guarantee.

This publication explains force fields, from a carbohydrate-centered point
of view, for a general scientific audience:

On Tue, Nov 14, 2017 at 9:48 AM, Aashish Bhatt <>

> Dear Sir/Ma'am
> I have performed glucose dynamics in vacuum using parameter
> (Mulliken,Lowedin,ESP,RESP and 0GA+ROH charges) that i got from orca and
> Gaussian dft optimization of glucose molecule. In gas phase dynamics i have
> found that the anomeric OH group is showing bonding to O(5) atom.
> I am not able to understand the reason behind this binding. I have also
> attached screenshot of glucose molecule.
> Regards
> Aashish Bhatt
> PhD Scholar
> INST, Mohali
> India
> _______________________________________________
> AMBER mailing list

:-) Lachele
Lachele Foley
Athens, GA USA
AMBER mailing list
Received on Tue Nov 14 2017 - 07:00:03 PST
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