Re: electric field and MISC energy

From: curcio (r.curcio_at_bioc.unizh.ch)
Date: Tue Nov 14 2006 - 02:55:04 CST

> However, when I start a new
> simulation from the restart values of the previous run, the MISC energy
> immediately jumps up and the volume quickly decays to values close to
> the starting values of the previous run.

Hi,

when using an additional time-dependent potential (E(t)) in a simulation (such
as a time-dependent electric-field) it's important to set "firsttimestep" and
to set it correctly whenever restarting a simulation.
By default "firsttimestep" is set to zero and so E(t)=E(t=0) at each restart.
If you haven't already, try setting "firsttimestep" to the total number of
previous (integration)steps at any restart - this might solve the problem.

Best,

Raffaele

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