[gmx-users] Continuation 1) after crash and 2) in general

Dr. Y. U. Sasidhar sasidhar at chem.iitb.ac.in
Wed Dec 12 06:15:20 CET 2001

David van der Spoel wrote:

> >And a more general question: if I want to split my simulation of let's
> >say 5 ns into chunks of 1 ns, what do I need in order to obtain the
> >same thing as in one long simulation, eg no "discontinuities" at the
> >simulation ends (1 ns intervals).
> Basically not more than tpbconv, but there is one but. If you use
> T-coupling the trajectories are not identical to what a single one would
> be. There is nothing we can do about it right now, but it is on the
> list...
Does it imply that, if we start a fresh simulation keeping all
parameters same
and using positions and velocities of last frame of 1 ns run, 
we will not get the same trajectory that would result from a continous
run ?

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