On 29/06/2011 5:49 AM, Apoorv Kalyankar wrote:
Hi,
I want to implement a directional thermostat in GROMACS. But I am not
sure which files I will need to modify.
Can anyone help me with this. I am using GROMACS 4.5.1.
You'll have to look at how the existing T-coupling regimes work.
src/mdlib/coupling.c for starters, but the best advice around is to get
out a debugger and step through the whole code to learn the flow. Do
yourself a favour and work from at least 4.5.4.
Mark
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