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Selection in Energy Calculation
#37863 05/04/20 08:03 PM
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ca4930 Offline OP
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Is there a way to use skipe and energy commands only on a selection of atoms? I can delete the atoms from the psf/pdb, but I was wondering if maybe there is a way to mask the atoms I don't want included in the energy calculation.

Re: Selection in Energy Calculation
ca4930 #37864 05/04/20 09:06 PM
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rmv Online Content
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The INTEraction energy command allows atom selections, and if only a single atom selection is provided, it computes the self energy. There are some limitations; not all energy terms are supported, it does not use image atoms, and the non-bond list must exist and match the current coordinates.


Rick Venable
computational chemist

Re: Selection in Energy Calculation
rmv #37865 05/04/20 09:28 PM
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ca4930 Offline OP
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Thanks - I should've thought of that!


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