[gmx-developers] Easy Access to MDrun Functions

c3633 c3633 at cup.uni-muenchen.de
Tue Aug 9 10:16:52 CEST 2016


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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