[gmx-users] trjcat -settime

[Justin Lemkul]

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 
with it.

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129
http://www.thelemkullab.com

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