[gmx-users] Umbrella Sampling

Justin Lemkul jalemkul at vt.edu
Thu Jan 18 13:41:56 CET 2018

On 1/18/18 12:37 AM, Moradzadeh, Alireza wrote:
> Hi!
> I am trying to do umbrella sampling between two 2D-sheets. I did it according bevan lab tutorial the problem I encounter is that after pulling steps. I perform umbrella sampling with rate of 0.0  however, two sheets get back together and initial configuration and final configuration are totally different. Z_start = 0.91 nm and Z_Final = 0.51 nm. Any possible solution?

Use a stronger force constant.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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