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:Â
>
> 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
