Antw: Re: Antw: [gmx-users] tpbconv for following runs

[David]

On Mon, 2003-03-10 at 18:59, Alan Wilter Sousa da Silva wrote:
> Ok, I messed some informations but how t coupling is affecting this since
> she is continuing a simulation?  And what if one is recovering a crash
> simulation?
> 
> Is all about bUncStart=TRUE or FALSE?
> 
It's a bit more complicated. bUncStart is for constraints.
gromacs uses the Ekin from the previous timestep for coupling the
current velocities. Since this Ekin is not available, (it requires
velocities at t-1.5 dt) it will not work. In principle one could enter
the ekin (t-dt) into the program in some way... Alternatively one could
do one step back in time and compute the Ekin from that.

No time right now...


> Cheers,
> 
> On 10 Mar 2003, David van der Spoel wrote:
> 
> > On Mon, 2003-03-10 at 16:40, Peter Friedel wrote:
> > > high, alan,
> > > ester did write, that the difference was between the last step of run1 and first step of run2. I cannot find any leap frog step between.
> > > cheers, peter
> > that's correct, this is due to t coupling.
> >
> >
> >
> 
> -- 
> -----------------------
> Alan Wilter S. da Silva
> -----------------------
>  Laboratório de Física Biológica
>   Instituto de Biofísica Carlos Chagas Filho
>    Universidade do Brasil/UFRJ
>     Rio de Janeiro, Brasil
> 
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
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spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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