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Date: Sun, 10 Apr 2005 14:27:19 -0400
From: Ran Friedman <ran@hemi.tau.ac.il>
Subject: Re: QHOP-MD
In-reply-to: <AE6F7F4912065544BAF5BF75230925A1EB3957@pnlmse23.pnl.gov>
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Dear Erich Vorpagel, NWChem users,

Any idea when QHOP-MD is implemented in NWChem?

Thanks,
Ran.

Vorpagel, Erich R wrote:

>Greetings Ran,
>
>Molecular dynamics with the Q-Hop functionality has not been fully
>implemented and tested in NWChem version 4.7 and therefore is not
>supported.  Hence, it is not documented in the manual. 
>
>Regards,
>
>Erich R. Vorpagel, Ph.D.     Chief Scientist
>MSCF Visualization and User Services Group 
>Environmental Molecular Sciences Laboratory
>Pacific Northwest National Laboratory  
>P. O. Box 999,  MS: K8-91
>3335 Q Ave.                        Phone:  509-376-0751
>Richland, WA  99352                FAX:    509-376-0420
>Email: erich.vorpagel@pnl.gov      Cell Ph: 509-531-6226
>Web:  http://mscf.emsl.pnl.gov/
>
>
>
>-----Original Message-----
>From: owner-nwchem-users@emsl.pnl.gov
>[mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of Ran Friedman
>Sent: Thursday, April 07, 2005 2:46 PM
>To: nwchem-users@emsl.pnl.gov
>Subject: QHOP-MD
>
>
>Dear NWCHEM users,
>
>I couldn't find documentation on QHOP-MD in the manual, although it's 
>supposed to be implemented in NWCHEM. Where can I find more information 
>on it?
>
>Ran.
>
>  
>

-- 
------------------------------------------------------
Ran Friedman
Laser Laboratory for Fast Reactions in Biology
Department of Biochemistry
Faculty of Life Sciences
Tel-Aviv University
Tel. +972-3-6409824
Fax. +972-3-6409875
------------------------------------------------------