[gmx-users] Virial Calculation in Gromacs Source Code

[Hardy, Adam]

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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