On 15/03/2012 6:33 AM, Andrew DeYoung wrote:
Hi,
I am running Gromacs 4.5.5. Can you please tell me what source code file(s)
contain the code for writing the .edr file during mdrun? The manual gives a
lot of information about how various quantities (e.g., pressure) are
calculated, but I would like to see exactly in the code where quantities
like density and pressure are computed and are written to the .edr file. I
am not sure how straightforward this will be, but I just wanted to ask if
you could point me in a general direction in the source code.
Where things are calculated and where things are written are totally
different. Bits of the pressure calculation occur in lots of places. You
will need to understand the main MD loop, so I suggest you get out a
debugger and step through the code in do_md. Pressure is actually
computed in a function called from compute_globals.
Mark
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