[gmx-users] Time for calculating free energy

nazli kashani javid nazlikjavid at gmail.com
Sat Jun 13 12:27:03 CEST 2015


Hi all,

I'm going to run free energy calculations. My system is a 4-alpha helix
bundle protein with 1850 atoms. This calculation includes 20 steps with
lambda spacing 0f 0.05.
Is time span of 5ns  enough for production md ?
RMSD analysis usually indicates Equilibrium sate after 5ns pssing.
Thanks

.


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