[gmx-users] system far from the equilibration state

Shima Arasteh shima_arasteh2001 at yahoo.com
Mon Feb 4 20:04:27 CET 2013


I am simulating a system of peptide/membrane/water. If my system is far from the equilibration, would that be correct if I use Berendsen pressure coupling for nano seconds to do NPT equilibration and then change it to Parrinello-Rahman to get the true pressure? Anybody may suggest me please?

Thanks in advance.

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