[gmx-users] QM/MM in Gromacs-5.1.4?

[Clinton King]

Follow the instructions at http://wwwuser.gwdg.de/~ggroenh/qmmm.html

Also, you need to set the following variable at compile time
-DGMX_QMMM_ORCA=ON

--
Clinton King
Graduate Student
Chemistry Department
Brigham Young University


> Message: 3
> Date: Wed, 2 Aug 2017 15:01:29 +0200
> From: Albert <mailmd2011 at gmail.com>
> To: gmx-users at gromacs.org
> Subject: [gmx-users] QM/MM in Gromacs-5.1.4?
> Message-ID: <798bdbd3-6055-79fa-46aa-361cbe0677b6 at gmail.com>
> Content-Type: text/plain; charset=utf-8; format=flowed
>
> Hello,
>
> I would like to use ORCA as a QM engine for Gromacs QM/MM simulation. I
> am just wondering shall we add additional options to cmake when we
> compile Gromacs?
>
> Thanks a lot
>
> Albert
>
>
>
>
>