[gmx-users] GROMACS2016.1 Compiling with ORCA

Justin Lemkul jalemkul at vt.edu
Thu Jun 21 01:13:32 CEST 2018

On 6/19/18 11:10 AM, S M Bargeen Turzo wrote:
> Hi,
> I want to compile gromacs 2016.1 with ORCA 4.0.1 and I was going through
> the file CMakeList.txt and I arrived at the following inputs in line
> 264[1]. So when I compile GROMACS2016 with ORCA this do I have to call this
> command somehow? Also looking at [1] I see that "None" is mentioned twice.
> Any insights will really help thanks.
> -------------------------------------------------
> [1]
> gmx_option_multichoice(
>      "QM package for QM/MM"
>      None
>      none gaussian mopac gamess orca)
> -------------------------------------------------
The default behavior is to not compile with QM/MM options, so the first 
"None" refers to the default setting. If you want to compile against 
some other package, specify it with this cmake option. Note that the 
QM/MM code is largely unmaintained at this point.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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