[gmx-developers] gmx with ORCA (QM/MM)

Groenhof, Gerrit ggroenh at gwdg.de
Wed Nov 2 14:54:11 CET 2016


Either try a gromacs 4 version or contact the ORCA developers.

Alternatively, switch to gaussian, which should work with all gromacs versions. 



From: gromacs.org_gmx-developers-bounces at maillist.sys.kth.se [gromacs.org_gmx-developers-bounces at maillist.sys.kth.se] on behalf of Sylwia Kacprzak [sylwia.kacprzak at physchem.uni-freiburg.de]
Sent: Wednesday, November 02, 2016 2:36 PM
To: gromacs.org_gmx-developers at maillist.sys.kth.se
Subject: [gmx-developers] gmx with ORCA (QM/MM)

Dear all,

I am trying to compile Gromacs 5.1 with ORCA for QM/MM calculations.

The instruction from www http://wwwuser.gwdg.de/~ggroenh/qmmm.html

does not work for 5.1. Can you please help me further?

Thanks in advance

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