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 the size of your system, 100 ps might be not enough to
equilibrate the pressure.
El 27/06/11 16:50, Ravi Kumar Venkatraman escribió:
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 = 10000 (10000*0.02 fs = 20 ps).
But instead of doing all this I am not able equilibrate to 1 bar. Is
there any thing wrong in my formalism. Please let me. Thank you in
advance.
--
Javier CEREZO BASTIDA
PhD Student
Physical Chemistry
Universidad de Murcia
Murcia (Spain)
Tlf.(+34)868887434
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