Re: [AMBER] Fatal error (Could not read velocities) during heating

From: David A Case <>
Date: Wed, 15 Aug 2012 08:00:34 -0400

On Wed, Aug 15, 2012, Zalikha Ibrahim wrote:
> I have previously minimized the system that I currently work on and now
> I am trying to perform heating. The parameters are as below:¬
> MD simulation heating the protein
> †&cntrl
> † †imin=0, irest=1, ntx=5,

Don't use irest=1 here: A "restart" is a continuation from a preivous MD run.
As you have discovered, it won't work from a previous minimization run. Set
irest=0 for the first MD run, then irest=1 for subsequent MD runs.

...good luck...dac

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Received on Wed Aug 15 2012 - 05:30:04 PDT
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