[gmx-users] Experimental to Simulation Time Period Conversion

[John Whittaker]

> Dear group members
>
> My sincere apologies for the non-Gromacs related question, but I require
> this information urgently and hence posted my query here.
>
> Could someone please provide me with any guidelines to appropriately model
> experimental processes with molecular dynamics simulations?

What experimental processes are you talking about? Most timescales of
interest for physical processes range from picoseconds to seconds to
thousands of years. As you note, most timescales are out of reach of MD
(simulating anything interesting over the microsecond timescale is
extremely difficult).

>
> Since the simulation periods are usually much shorter than the
> experimental
> time scales, I was searching for a generally acceptable time reduction
> factor or some literature towards that direction.

What do you mean by "time reduction factor"? What exactly are you doing?
There are enhanced sampling methods which sort of "accelerate" the pace of
the process/system you are studying... Perhaps looking in that direction
might give you some ideas.

Best,

John

>
> Any information or suggestion would be greatly appreciated.
>
> --
> Cheers
> Peter
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