[gmx-users] enough time for simulation

mohammad agha mra_bu at yahoo.com
Tue Jan 8 08:25:52 CET 2013

Dear GROMACS Specialists,

I have one system consists of many surfactant molecules that they create several micelles. How should I know that time of simulation is enough or not? that means where is the enough time for equilibrium of system?
To creation of micelles, the small oligomers are merged together and make bigger micelles. When the system reach to equilibrium, the grow of micelles is finished and the size of them are constant and they aren't merged together to make bigger micelles. How I should understand that where is the time for equilibrium of system and the time of finish of micelles growing. I work with NPT ensemble.

May I ask you to answer me, Please?

Thanks in advance.
Best Regards

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