[gmx-users] QM/MM excited state optimization (xiao)
helitrope at 126.com
Thu Jan 22 15:08:08 CET 2015
Thank you very much for your kind help!!
At 2015-01-22 22:06:15, "Gerrit Groenhof" <ggroenh at gwdg.de> wrote:
>Orca uses its own optimizer for the QM region and the gromacs optimizer for the MM region and iterates between the two.
>For all other QM programs, the QM program will provide only energies and gradients, which gromacs uses to carry out the optimization.
>> Message: 2
>> Date: Thu, 22 Jan 2015 19:28:24 +0800 (CST)
>> From: xiao <helitrope at 126.com>
>> To: gmx-users at gromacs.org
>> Subject: Re: [gmx-users] QM/MM excited state optimization
>> Message-ID: <36bf1892.2dcd6.14b11667ce9.Coremail.helitrope at 126.com>
>> Content-Type: text/plain; charset=GBK
>> Dear Gerrit,
>> Thank you very much for your reply!
>> I also use ORCA :). Do you mean that the geometry optimization is performed in ORCA but not in Gromacs, and in the other cases, the optimization is performed in Gromacs?
>> Best regards
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