Hi all<br><br>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 (<a href="http://www.mail-archive.com/gmx-users@gromacs.org/msg22160.html">http://www.mail-archive.com/gmx-users@gromacs.org/msg22160.html</a>) 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.<br>
<br>; Pressure coupling is on<br>pcoupl = Berendsen <br>pcoupltype = semiisotropic <br>tau_p = 2.0 <br>ref_p = 1.0 <br>compressibility = 4.50e-5<br><br>Regards<br>
Vinoth <br>