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
}
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)
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] }
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] }
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