Re: restart_minimization

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Tue Oct 21 2008 - 07:30:39 CDT

The restart files contain *only* coordinate, velocity, and periodic cell
(dimensions, center, and strain rate) information. All other simulation
parameters must be reiterated in the restart configuration file.
Best,
Peter

sripad chandan wrote:
> Hi Friends,
> After a fixed proteim minimization I want to extend it with a
> minimization with fixed backbone.
> so in restart conf file i have mentioned .restart.coor, .restart.vel,
> .xsc files.
> should i have to specify _same_ #PME (for full-system periodic
> electrostatics) (i.e PMEGridSizeX, Y, Z) and # Constant Pressure
> Control (variable volume)?
> or these conditions will be read from above restart files.
> thanks a lot.
> chandan
> --
> Sripad Chandan Patnaik
> Research ssistant
> National Institute of Technology, Rourkela
> +91-9861668977

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