[gmx-users] Regarding NPT Eq.

[Javier Cerezo]

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