[gmx-users] Umbrella sampling
jalemkul at vt.edu
Tue Nov 28 14:41:38 CET 2017
On 11/28/17 12:23 AM, rose rahmani wrote:
> I took 2000 configuration from trajconv. Amino acid is in its normal shape
> till almost conf1000.gro(and a little more). But in for example
> conf1300.gro amino acid was disintegrated. What does it mean? Would you
> please help me?
Bonds can't break and molecules can't "disintegrate" - what you're
seeing is probably a result of PBC.
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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