On Mon, Nov 19, 2012 at 2:57 PM, Yunjie Zhao <yjzhao.wh.gmail.com> wrote:
> Hi all,
>
> I am doing simulations in the explicit water. I want to generate a *.rst
> file from the *.mdcrd as a new start state for simulations. I think this
> can be done with ptraj command. However, I do not know how to do
> this. Could someone help me out? Thanks.
>
You can trajout as a restart (after doing 'trajin' on a single frame) using
ptraj or cpptraj, but note that this will not necessarily be 'ready' for a
new simulation. Your restart file will be missing velocities, which means
you'll likely have to re-equilibrate starting from a random set.
Good luck,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Mon Nov 19 2012 - 13:00:02 PST
