Re: how to define the numsteps in ABF or metadynamics simulation?

From: Jérôme Hénin (jhenin_at_ifr88.cnrs-mrs.fr)
Date: Sat Jul 16 2011 - 10:57:21 CDT

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Hi,

There is no rule. Try running a short calculation first and seeing
what happens, how fast things move, then maybe you'll want to adjust
some parameters anyway. To estimate the total time, look at published
ABF calculations on similar systems.

Cheers,
Jerome

2011/7/15 张勇 <clarkzhy_at_mail.bnu.edu.cn>:
>
>
> 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!
>
>
>
> cheers
> --------------
> Clark Zhang

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