[gmx-users] NPT file parameters
vytautas1987 at yahoo.com
Mon Apr 3 10:53:26 CEST 2017
I think you should set it for what you consider as solvent.
On Saturday, April 1, 2017 8:39 PM, Pranesh M <praneshmwaran at gmail.com> wrote:
I am trying to generate simulation for ionic liquid and aromatic compound.
No water molecule is involved in my system.
In the NPT.mdp file parameters, should I change the compressibility value
of my aromatic compound or ionic liquid?
; Pressure coupling =
Pcoupl = Parrinello-Rahman ; Extended-ensemble pressure
coupling, box vectors are subject to an equation of motion
Pcoupltype = isotropic ; same in xyz direction
; Time constant (ps), compressibility (1/bar) and reference P (bar) =
tau_p = 1.0 ; time constant for coupling
compressibility = 4.5e-5 ; For water at 1 atm and 300 K the
compressibility is 4.5e-5 [bar-1]
ref_p = 1.0 ; reference pressure for
Gromacs Users mailing list
* Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users