[Molecularmechanics] coincidence?

[Konrad Hinsen]

On Monday 09 February 2004 18:35, Kaihsu Tai wrote:

> I see.  I would like things like 'Is this an NpT or NVT
> simulation, or something else'; 'what is the thermostat
> used, and what temperature is it set to' to be generated
> straight from the simulation code and stored somewhere

What if I run a simulation with my own brand-new thermostat? What if I use 
different temperatures for solute and solvent? What if I change the 
temperature over the length of the trajectory?

At best one could have a standard format for standard cases and provide a 
choice "other".

> Is this a fair summary?: We will either have to parse the
> original input file, extract it from the trajectory files
> (if it has been stored there), or type it in by hand.

Or ask the person who submits the trajectory to provide in - which might not 
be the worst solution.

Konrad.
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