how to define the numsteps in ABF or metadynamics simulation?

From: Clark Zhang (
Date: Wed Jul 06 2011 - 23:08:50 CDT

Hi, everyone!

 I want to calculate the PMF along a colvar (distance), then I tried to perform an ABF and metadynamics simulation. But I am not sure how to define the numsteps in the ABF.conf file? How many MD steps should I carry out enough to get reasonable PMF? Is there any rules to calculate the parameter - "numsteps"? how many should this parameter("numsteps") be at least?

Clark Zhang

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