[gmx-users] Re: gmx-users Digest, Vol 92, Issue 44

[Qinghua Liao]

Dear Christoph,

Thanks very much for your explanation. I will try to figure it out by
consulting the manual of orca. Thanks.

Best Regards,
qinghua

Date: Thu, 08 Dec 2011 12:09:03 +0100
From: Christoph Riplinger <cri at thch.uni-bonn.de>
Subject: Re: [gmx-users] how to set the BASENAME in QMMM simualtions
       using   gromacs/orca
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Message-ID: <4EE09ACF.7080807 at thch.uni-bonn.de>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed

Dear Qinghua,

Yes indeed. It's what you give in the ORCA input file, but without the
coordinates, charge, multiplicity, and the Opt or EnGrad keyword.

Hope that helps,
Christoph

On 12/08/2011 11:43 AM, Qinghua Liao wrote:
> Dear GMX users,
>
> Could someone give me some suggestions on how to set the BASENAME file
> in the QMMM simulations using gromacs/orca? Is the BASENAME file the
> inp file in orca? Thanks very much!
>
>
> Best Regards,
>
> Qinghua
>
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