how to define the numsteps in ABF or metadynamics simulation?

From: ÕÅÓÂ (
Date: Thu Jul 14 2011 - 19:48:32 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?

   Thank you very much!


Clark Zhang

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