[gmx-developers] Semiisotropic pressure coupling br0ken?

[Alexey Shvetsov]

Hi!

Seems like semiisotropic pressure coupling is broken for some time in 
master and in release-2016 branch

e.g.


; pressure coupling
Pcoupl                   = Parrinello-Rahman
Pcoupltype               = semiisotropic
nstpcouple               = -1 -1
; Time constant (ps), compressibility (1/bar) and reference P (bar)
tau_p                    = 2.0 0.0
compressibility          = 4.5e-5       0
ref_p                    = 1.0 0.0


and grompp warns me...

ERROR 1 [file md_npt_semi.mdp, line 359]:
   Right hand side '-1   -1' for parameter 'nstpcouple' in parameter file 
is
   not an integer value

ERROR 2 [file md_npt_semi.mdp, line 359]:
   Right hand side '2.0  2.0' for parameter 'tau_p' in parameter file is 
not
   a real value


-- 
Best Regards,
Alexey 'Alexxy' Shvetsov, PhD
Department of Molecular and Radiation Biophysics
FSBI Petersburg Nuclear Physics Institute, NRC Kurchatov Institute,
Leningrad region, Gatchina, Russia
mailto:alexxyum at gmail.com
mailto:alexxy at omrb.pnpi.spb.ru