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monopoles dosen't work in the charge distribution section #205

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nnnty opened this issue Apr 24, 2023 · 0 comments
Open

monopoles dosen't work in the charge distribution section #205

nnnty opened this issue Apr 24, 2023 · 0 comments

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@nnnty
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nnnty commented Apr 24, 2023

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)

  1. 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]
}
  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]
}
  1. The output solvation energies are the same (also the ASC)
    Solvation energy = -141.52716682715328

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