[gmx-users] Virial Calculation in Gromacs Source Code

Hardy, Adam ah259 at hw.ac.uk
Tue Jan 13 15:22:37 CET 2015

Dear All,

As part of my work I am looking at making modifications to calculation of the virial in gromacs. I have spent some time making myself a bit familiar with the gromacs source and I've looked at the doxygen generated docs and through the various pages on the developer section of the website but I'm still at a bit of a loss as to where to start making these modifications. I've found a calc_vir.c source file and tried to follow the backwards and I also see references to the virial in do_md and global_stat but I'm struggling to put it all together.

Are there any more sources of information about the source code that I haven't found or can anyone point me to where I need to be looking to make changes to the virial calculation?

Thanks in advance,

Adam Hardy
PhD Student
School of Engineering and Physical Sciences
Heriot-Watt University
Edinburgh EH14 4AS, UK

We invite research leaders and ambitious early career researchers to 
join us in leading and driving research in key inter-disciplinary themes. 
Please see www.hw.ac.uk/researchleaders for further information and how
to apply.

Heriot-Watt University is a Scottish charity
registered under charity number SC000278.

More information about the gromacs.org_gmx-users mailing list