[gmx-users] trjcat -settime
jalemkul at vt.edu
Sat Jul 14 18:11:39 CEST 2018
On 7/14/18 12:06 PM, Atila Petrosian wrote:
> Dear Justin,
> I used following:
> continuation = no, in nvt.mdp (first md run, 500 ps)
> continuation = yes, in npt.mdp (second md run, 1000 ps).
> Is my manner wrong?
That just means the constraints won't be re-solved before the first step
of the second simulation. You need to pass the appropriate coordinate
and checkpoint files to continue from the end point of the previous
simulation. This is addressed in basic tutorials if you're not familiar
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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