[gmx-users] Virial Calculation in Gromacs Source Code

Mark Abraham mark.j.abraham at gmail.com
Tue Jan 13 17:04:39 CET 2015


No doubt you've seen Appendix B of the manual. (Yes, we need to work more
on docs organization.) Relevant data structures and functions mostly
include the letters "fshift" for "shift forces." The use of "git grep" is
very much your friend here.


On Tue, Jan 13, 2015 at 3:22 PM, Hardy, Adam <ah259 at hw.ac.uk> wrote:

> 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
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