PCMSolver / pcmsolver

An API for the Polarizable Continuum Model
http://pcmsolver.readthedocs.io/
GNU Lesser General Public License v3.0
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monopoles dosen't work in the charge distribution section #205

Open nnnty opened 1 year ago

nnnty commented 1 year ago

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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