[gmx-users] QM/MM excited state optimization (xiao)
ggroenh at gwdg.de
Thu Jan 22 15:06:19 CET 2015
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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