[gmx-users] Can we run a NPT simulation with fixed lengths inxandy direction?

[Dallas B. Warren]

> Maybe I'm missing something... (social skills according to 
> some ;)), but afaik it should function properly. Perhaps 

No, they are missing the 6 elements required for the coupling constants
and reference pressure.

As follows:

> > > ;Pressure coupling
> > > Pcoupl                  = berendsen
> > > Pcoupltype			=  anisotropic
> > > tau_p				= 5.0 5.0 5.0 5.0 5.0 5.0
> > > compressibility		= 0 0 1e-5 0 0 0 
> > > ref_p         		= 1.0 1.0 1.0 1.0 1.0 1.0

Catch ya,

Dr. Dallas Warren
Lecturer
Department of Pharmaceutical Biology and Pharmacology
Victorian College of Pharmacy, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at vcp.monash.edu.au
+61 3 9903 9524
---------------------------------
When the only tool you own is a hammer, every problem begins to resemble
a nail.