Author Topic: Single Point Energy Calculation?  (Read 1893 times)


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Single Point Energy Calculation?
« on: January 15, 2019, 11:00:16 PM »
Hi all,

I'm a new user in raspa. Is it possible to for raspa to read in a configuration file that contains the MOF and one adsorbate coordinate, and then do a single point energy calculation? What I want is the energy of this system calculated from force filed.


David Dubbeldam

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Re: Single Point Energy Calculation?
« Reply #1 on: January 17, 2019, 04:58:36 PM »
A single point is run by just using 0 cycles. To read in a configuration you can use the Restart-file (see manual).
A quick way of creating that file is to use 0 cycles and create a single molecule. That will write out the Restart-file containing (some) atomic positions of the molecule.
You can then edit this file, read it in, and run for 0 cycles to compute a 'single point' energy.