I think you are reasonably safe restarting without re-minimizing, etc.
adrian
On 9/7/16 3:02 PM, Thakur, Abhishek wrote:
> Hi everyone,
>
> In my QM/MM studies earlier I have used PM3-PDDG method to do minimization followed by equilibrium and production.
>
> Then I realized by system is giving very high energy barrier, so I am planning to shift to SCC-DFT method.
>
>
> I want to know that I know that can I use the restart file from PM3-PDDG method and use go ahead with production run with SCC-DFT or I need to start from minimization with SCC-DFT method.
>
>
>
> Thanking you,
>
> AT
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--
Dr. Adrian E. Roitberg
University of Florida Research Foundation Professor.
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Wed Sep 07 2016 - 16:00:02 PDT
