[gmx-users] Weird result of Umbrella Sampling

Justin A. Lemkul jalemkul at vt.edu
Thu May 17 13:57:24 CEST 2012

On 5/17/12 7:45 AM, Du Jiangfeng (BIOCH) wrote:
> Dear Justin and gmx friends,
> Sorry to bother you again, but I am really not sure what went wrong with the
> umbrella sampling simulation, which I followed Justin's tutorial. The energy
> curve increased from zero to the maximum but suddenly went down (no plateau).
> I think the reason probably is my small simulation box, and the periodic
> boundary, by which the periodic element made an attraction force to the
> pulled part, which made the energy curve went down. But I am not sure. What
> are your ideas? Thank you very much, please don't ignore my request again.

You didn't get ignored.  You got two replies, one of which was mine:


I posed several questions there that need to be answered before anyone can help 
you beyond guessing.



Justin A. Lemkul, Ph.D.
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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