AMBER Archive (2009)

Subject: Re: [AMBER] unit convertion for force constants

From: vhakkim boy (vhakkim_at_gmail.com)
Date: Mon Oct 12 2009 - 08:26:05 CDT

dear user

                       it is correct because
1mdyne/A = 60230 kj/mol(nm)2
1j = 0.2388 cal
1nm= 10 A
finally u will arrive at
1mdyne/A = 143.82 kcal/mol(A)2

On Mon, Oct 12, 2009 at 6:17 PM, GÜL ALTINBAŞ <galtinbas_at_gmail.com> wrote:

> Dear AMBER members,
>
> I am trying to convert the units of force constants from mDyn/Å
> to kcal/mol/Å2. Does anybody know how to do this? I found the
> following equation from internet but I am not sure if it is true or not.
>
> 1 mdyne/A = 143.836 kcal/molA^2
>
>
> Best regards
> Guel
>
>
>
>
> --
> Dr. Gül Altınbaş Özpınar
> University of Marmara
> Chemistry Department
> Göztepe Campus 34722 Istanbul/Turkey
>
> Universität Erlangen-Nürnberg
> Computer-Chemie-Centrum
> Nägelsbach str. 25 Erlangen/Germany
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>
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