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 <[email protected]> Subject: Re: [gmx-users] how to set the BASENAME in QMMM simualtions using gromacs/orca To: Discussion list for GROMACS users <[email protected]> Message-ID: <[email protected]> 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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