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Description
I add the charge distribution section in the .inp file for a standalone run, the dipoles will be counted in the calculation but the monopoles will not.
Expected Behavior
Current Behavior
The apparent charge distribution and the solvation energy will not change whenever I modify the monopoles (both coordinates and charges), but changing dipoles will work.
Possible Solution
Steps to Reproduce (for bugs)
- run go_pcm.py without the charge distribution:
units = angstrom codata = 2010 medium { solvertype = cpcm solvent = water } cavity { type = gepol area = 0.5 radiiset = uff mode = implicit } molecule { geometry = [3.5400, 1.4200, 0.0000, 6, 4.2630, 0.6080, -0.0000, 1, 2.1720, 1.1370, -0.0000, 6, 1.8310, 0.1050, 0.0000, 1, 1.2430, 2.1800, 0.0000, 6, 0.1790, 1.9590, 0.0000, 1, 1.6820, 3.5060, -0.0000, 6, 0.9590, 4.3180, 0.0000, 1, 3.0500, 3.7890, 0.0000, 6, 3.3910, 4.8210, 0.0000, 1, 3.9790, 2.7460, -0.0000, 6, 5.0430, 2.9670, 0.0000, 1] }
- Run go_pcm.py with charge distribution
units = angstrom codata = 2010 medium { solvertype = cpcm solvent = water } cavity { type = gepol area = 0.5 radiiset = uff mode = implicit } molecule { geometry = [3.5400, 1.4200, 0.0000, 6, 4.2630, 0.6080, -0.0000, 1, 2.1720, 1.1370, -0.0000, 6, 1.8310, 0.1050, 0.0000, 1, 1.2430, 2.1800, 0.0000, 6, 0.1790, 1.9590, 0.0000, 1, 1.6820, 3.5060, -0.0000, 6, 0.9590, 4.3180, 0.0000, 1, 3.0500, 3.7890, 0.0000, 6, 3.3910, 4.8210, 0.0000, 1, 3.9790, 2.7460, -0.0000, 6, 5.0430, 2.9670, 0.0000, 1] } chargedistribution { monopoles = [0.0000, 0.0000, 0.0000, 1.0000] dipoles = [0, 0, 0, 0, 0, 0] }
- The output solvation energies are the same (also the ASC)
Solvation energy = -141.52716682715328
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