Re: [AMBER] power failure + resume

From: Bill <ross.cgl.ucsf.edu>
Date: Sun, 8 Nov 2015 03:57:00 -0800

You can't resume a trajectory from an mdcrd, since it has no velocities.
You can equilibrate and start a new trajectory with an mdcrd frame, but
to continue a trajectory you need a restrt that was written by sander.

Bill

On 11/8/15 3:40 AM, shahab shariati wrote:
> Dear Jason,
>
> In future MD simulations, I will consider all points you mentioned.
>
> Now, in my case, I want to resume sander after power failure.
>
>> so your restart file is unlikely to correspond to the output at time step
>> 2445000‚Äč. It could belong to any step between 2445000 and 2447500.
> The step 2445000 is corresponded to 978. For more assurance, I want to get
> a rst file in frame 975 (before step 978). Then resume sander using this
> new rst file.
>
> How to get a rst file from a mdcrd at the special frame?
>
> Best
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>


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Received on Sun Nov 08 2015 - 04:00:06 PST
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