It depends...
irest=1,ntx=5 will pick up coordinates AND velocities from the initial
structure. This means you start your MD at the right temperature, and
then ig=1, ntt=3 will create a different random number sequence for each
runs, which will make them "independent".
irest=0, ntx=1 with ntt=3, ig=1 will also make them independent, but now
the initial velocities will be random, and there is a small chance that
the initial T would be different than your request target. This is not
crucial, since it goes to the proper one reasonably fast.
Adrian
On 11/3/21 9:40 AM, Li,Haoxi wrote:
> [External Email]
>
> Dear Amber Users,
>
> I was planning to run multiple replicate production trajectories from the same equilibrated structure. Can I use the same input file (with ig=-1 and ntt=3) for all the replicate simulations? Do I need to change other options, like set ntx=1 or irest=0? Thank you in advance!
>
> Best,
> Haoxi
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--
Dr. Adrian E. Roitberg
V.T. and Louise Jackson Professor in Chemistry
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Wed Nov 03 2021 - 07:00:03 PDT
