[gmx-users] Experimental to Simulation Time Period Conversion

[Peter Mawanga]

Thanks a lot sir for your reply.

Since experiments take place over hours but the simulations can at best
approach millisecond levels. I was wondering if there is an acceptable time
conversion factor from experiments to simulations. For example, the
simulation data generated over a 350 ns period can be taken as an
acceptable representation of a 24 hours long experiment.

On Wed, Feb 12, 2020 at 12:52 PM John Whittaker <
johnwhittake at zedat.fu-berlin.de> wrote:

> > 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
> > --
> > Gromacs Users mailing list
> >
> > * Please search the archive at
> > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> > posting!
> >
> > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >
> > * For (un)subscribe requests visit
> > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send
> > a mail to gmx-users-request at gromacs.org.
> >
>
>
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>


-- 
Cheers
Peter