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README for Membrane APBS examples
The example input file in this directory calculates the energies of a single atom around ion species in the system using membrane boundary conditions.
| Input File | Description | APBS Version | Calculation | Results (kJ/mol) |
|---|---|---|---|---|
| memv.in | Sequential, 4-Multigrid Levels, srfm mol, bcfl mem | 3.0 | Total Electrostatic Energy | 5.695774618426E-01 |
| Fixed Charge Energy | 0.569577 | |||
| Mobile Charge Energy | 1763.14 | |||
| Dielectric Energy | 596.7 | |||
| Per Atom Energy, Atom 0 | 7.966050278470E-01 | |||
| memv.in | Sequential, 4-Multigrid Levels, srfm mol, bcfl mem | 1.4.1-binary | Total Electrostatic Energy | 5.695774618426E-01 |
| Fixed Charge Energy | 0.569577 | |||
| Mobile Charge Energy | 1763.14 | |||
| Dielectric Energy | 596.7 | |||
| Per Atom Energy, Atom 0 | 7.966050278470E-01 |