[gmx-users] Umbrella Sampling
jalemkul at vt.edu
Thu Jan 18 13:41:56 CET 2018
On 1/18/18 12:37 AM, Moradzadeh, Alireza wrote:
> 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.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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