Re: [AMBER] power failure + resume

From: Bill <ross.cgl.ucsf.edu>
Date: Sun, 8 Nov 2015 04:14:37 -0800

>to continue a trajectory you need a restrt that was written by sander.

  .. unless you were saving mdvel too, in which case you could concoct a
lower-precision restrt from corresponding frames of mdcrd/mdvel.

Bill

On 11/8/15 3:57 AM, Bill wrote:
> 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 - 04:30:02 PST
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