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://www.mail-archive.com/gmx-users@gromacs.org/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 Regards Vinoth
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