[gmx-developers] Easy Access to MDrun Functions

Groenhof, Gerrit ggroenh at gwdg.de
Tue Aug 9 12:49:17 CEST 2016

Hi Marten,

Because it is not totally clear to me yet what you want to do, i am not sure if I can help.

I understand you want to do a QM simulation, using wave packet dynamcis? This would require more information on the (presumably QM/MM) potential energy surface than the on-the-fly forces? 

Or is it an Ehrenfest approach, which requires you to apply the expectation value of the QM/MM forces on the MM atoms?

Or do you want to do Newtonian dynamics on a QM/MM potential energy surface, either on the-fly, or use a effective (averaged) MM environment

The latter would be the easiest, but I am not sure if that's what you're talking about.



From: gromacs.org_gmx-developers-bounces at maillist.sys.kth.se [gromacs.org_gmx-developers-bounces at maillist.sys.kth.se] on behalf of c3633 [c3633 at cup.uni-muenchen.de]
Sent: Tuesday, August 09, 2016 11:10 AM
To: gromacs.org_gmx-developers at maillist.sys.kth.se
Subject: [gmx-developers] Easy Access to MDrun Functions


I am currently developing on a quantum dynamics C++-program and I would
like to use the gromacs library to treat the environment of my system
within a molecular dynamics framework. The current approach is to write
an mdrun-like function that, during one time-step to first calculate
forces on the environment-atoms and to modify them according to what
happens in the quantum-dynamics and the to propagate the System
according to those forces. I am fairly new to gromacs and I am just
starting to understand the library. The functions I would need for my
program seem to be do_force() and update_coords() from the
I would like to ask first, if there is a easier way to approach this,
probably through modules like it is done for data analysis? And if not,
how does one best generate input for those functions from a gromacs
input file?

Thank you very much for your time,
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