Dear AdrianIs there any option to print out the used PM3 prameters?Thanks for your helpS. Bill
--- On Mon, 8/2/10, Adrian Roitberg <roitberg.qtp.ufl.edu> wrote:
From: Adrian Roitberg <roitberg.qtp.ufl.edu>
Subject: Re: [AMBER] QM/MM new parameters
To: "AMBER Mailing List" <amber.ambermd.org>
Date: Monday, 8 February, 2010, 23:40
create a molecule with your ion and compare the results between your 'new' version and the original one.
That should tell you which one it is using.
a.
On 2/8/10 3:32 PM, s. Bill wrote:
> Dear AMBERI have implemented new PM3 parameters for one ion inside qm2_params.h, and I have recompiled AMBER. Aslo, I have changed the #REFERENCE: title for that ion.After using the new parameters I have adoubt about using the new parameters where I found my QM/MM out put says
> 3.1 QM CALCULATION INFO--------------------------------------------------------------------------------
> QMMM: SINGLET STATE CALCULATIONQMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 84
> | QMMM: Parameter sets in use:| QMMM: C : J.J.P.STEWART, JCC, 10, 209 (1989)
> Here, I found the original reference title (NOT the modified one, where I have changed this title).Is that indication of using the original PM3 parameters?How can I ensure Sander used my implemented PM3 parameters?Thanks in advanceS.Bill
>
>
>
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-- Dr. Adrian E. Roitberg
Associate Professor
Quantum Theory Project
Department of Chemistry
Senior Editor. Journal of Physical Chemistry
American Chemical Society
University of Florida PHONE 352 392-6972
P.O. Box 118435 FAX 352 392-8722
Gainesville, FL 32611-8435 Email adrian.qtp.ufl.edu
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Received on Mon Feb 08 2010 - 16:00:05 PST
