[gmx-users] How to put constraint
jalemkul at vt.edu
Mon May 21 22:35:23 CEST 2018
On 5/21/18 4:27 PM, Tom wrote:
> Dear GMX experts:
> I want to constraint atoms inside a polymer.
> The atoms are fixed to their relative positions,
> but the whole polymer can move as a rigid body.
> Can we use LINCS?
GROMACS is not well suited to rigid-body dynamics, and formally it's not
even supported. One could assign a series of constraints, but that's
generally unstable. I'd suggest looking into different simulation
packages that natively support rigid-body dynamics.
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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