I am trying to use the MM3_VDW but when I calculate the vDW energy for 2 atoms only using the same equation in the manual I am getting different value from the printed one in the output file
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General / Single point calculation for a defined positions
June 04, 2024, 04:50:09 PM
Hi Dr David Dubbeldam,
Is there a way to compute the adsorbate-adsorbate energy for a defined XYZ coordinates for the both adsorbates? I mean I tried to put them in a box but raspa keeps changing the positions, I want it to read the exact positions in the .def file. Is that possible? it is like a single point calculation.
Is there a way to compute the adsorbate-adsorbate energy for a defined XYZ coordinates for the both adsorbates? I mean I tried to put them in a box but raspa keeps changing the positions, I want it to read the exact positions in the .def file. Is that possible? it is like a single point calculation.
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