Hi
What do you mean with "not being able to equilibrate to 1 bar"? Could
you please post g_energy output and which pressure coupling scheme are
you using? Keep in mind that pressure suffers from large oscillations
(http://www.gromacs.org/Documentation/Terminology/Pressure). Also,
depending on
Dear All,
I have been trying to do NPT equilibration for 100 ps. I have tried with
different tau_p like from 0.5 to 2 and my reference pressure is 1 bar. Since
I am continuing from 20 ps NVT equilibrated configuration, in npt.mdp I have
written init_step = 1 (1*0.02 fs = 20 ps). But instea
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