[gmx-users] 'constraints' directive and water
jalemkul at vt.edu
Tue Mar 27 21:11:54 CEST 2018
On 3/27/18 3:10 PM, Alex wrote:
> Hi all,
> Some of my simulations run with a time step of 2 fs and 'constraints'
> set to 'none'. Everything runs perfectly fine, but with such a time
> step, do you usually set constraints to 'h-bonds'? I know I should be
> looking at literature for this, but just wanted to get a basic idea on
> whether people do this.
Normally constraining bonds to H is required to get stable integration
with dt = 2 fs. Water is a different matter; it is held rigid with
SETTLE and is not under the influence of the "constraints" keyword.
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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