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Jobex: Structure Optimization and Molecular Dynamics
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periodic boundary conditions
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Topic: periodic boundary conditions (Read 7665 times)
asaf
Jr. Member
Posts: 23
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periodic boundary conditions
«
on:
October 25, 2010, 10:09:57 PM »
Is the any way in TM for optimizing a surface slab, or a surface with more than one slab with considering periodic boundary conditions ?
Regards.
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christof.haettig
Global Moderator
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Posts: 291
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Re: periodic boundary conditions
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Reply #1 on:
November 18, 2010, 06:18:26 PM »
presently no...
Christof
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pski
Newbie
Posts: 3
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Re: periodic boundary conditions
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Reply #2 on:
August 29, 2011, 06:47:02 PM »
I heard that TURBOMOLE with periodic boundary conditions was in the works, and it's something I'm very interested in using. Do you expect this feature to be available anytime soon?
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TURBOMOLE Users Forum
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TURBOMOLE Modules
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Jobex: Structure Optimization and Molecular Dynamics
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periodic boundary conditions