[gmx-users] Reg:Pressure coupling not enough values (I need 2)
mark.abraham at anu.edu.au
Tue Oct 26 09:44:16 CEST 2010
grompp deduces from settings such as pcoupltype how many values for tau_p/ref_p/compressibility should exist, just like it does for tau_t, etc. The documentation for pcoupltype in 7.3.15 hints at this, without spelling it out, I suppose.
----- Original Message -----
From: vinothkumar mohanakrishnan <kmvinoth at gmail.com>
Date: Tuesday, October 26, 2010 18:00
Subject: [gmx-users] Reg:Pressure coupling not enough values (I need 2)
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Hi all
> I want to equilibrate DCE molecules(108) in the NPT ensemble. the pressure coupling iam using semiisotropic coupling. i found a similar question in the archive but the links in that was not active (http://email@example.com/msg22160.html) i know i need to give two values.but where to give is my question? below is my part of the mdp file. any help is highly appreciated.
> ; Pressure coupling is on
> pcoupl = Berendsen
> pcoupltype = semiisotropic
> tau_p = 2.0
> ref_p = 1.0
> compressibility = 4.50e-5
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