[gmx-users] parrinello-rahman to wrong pressure
lindahl at csb.stanford.edu
Thu Oct 16 19:22:01 CEST 2003
Send me the necessary files as a tarball and I'll look into it - but it
might take a week or so before I find the time :-)
On Thursday, October 16, 2003, at 05:12 AM, Michel Cuendet wrote:
> Hi gmx fans,
> After heating up my system with a slightly oversized fixed box, I
> start the equilibration with a barostat (parameters below). How is it
> possible that parrinello-rahman expands the box and maintains an
> average pressure of about -1900 bar (over 100's of picoseconds) ? All
> conditions identical, the berendsen barostat decreases the box size
> and then keeps a reasonable pressure. It seems that the final pressure
> for parrinello-rahman depends on the size of the system : with more
> water, it reaches a pressure of -2400 bar.
> Has anyone an explaination ?
> tcoupl = nose-hoover
> tc-grps = Protein
> tau_t = 0.1
> ref_t = 300.0
> Pcoupl = berendsen / parrinello-rahman
> tau_p = 1.0
> compressibility = 4.5e-5
> ref_p = 1.0
> PS: My previous message about thermostats in presence of a frozen
> group has still not been replied.
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