[gmx-users] Directional Thermostat in GROMACS

[Mark Abraham]

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