From: ÕÅÓÂ (clarkzhy_at_mail.bnu.edu.cn)
Date: Thu Jul 14 2011 - 19:48:32 CDT
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!
This archive was generated by hypermail 2.1.6 : Mon Dec 31 2012 - 23:20:34 CST