EETYPE("DispCorr", ir->eDispCorr, edispc_names);
CTYPE ("Extension of the potential lookup tables beyond the cut-off");
RTYPE ("table-extension", ir->tabext, 1.0);
- CTYPE ("Seperate tables between energy group pairs");
+ CTYPE ("Separate tables between energy group pairs");
- STYPE ("energygrp_table", egptable, NULL);
+ STYPE ("energygrp-table", egptable, NULL);
CTYPE ("Spacing for the PME/PPPM FFT grid");
- RTYPE ("fourierspacing", opts->fourierspacing,0.12);
+ RTYPE ("fourierspacing", ir->fourier_spacing,0.12);
CTYPE ("FFT grid size, when a value is 0 fourierspacing will be used");
- ITYPE ("fourier_nx", ir->nkx, 0);
- ITYPE ("fourier_ny", ir->nky, 0);
- ITYPE ("fourier_nz", ir->nkz, 0);
+ ITYPE ("fourier-nx", ir->nkx, 0);
+ ITYPE ("fourier-ny", ir->nky, 0);
+ ITYPE ("fourier-nz", ir->nkz, 0);
CTYPE ("EWALD/PME/PPPM parameters");
- ITYPE ("pme_order", ir->pme_order, 4);
- RTYPE ("ewald_rtol", ir->ewald_rtol, 0.00001);
- EETYPE("ewald_geometry", ir->ewald_geometry, eewg_names);
- RTYPE ("epsilon_surface", ir->epsilon_surface, 0.0);
- EETYPE("optimize_fft",ir->bOptFFT, yesno_names);
+ ITYPE ("pme-order", ir->pme_order, 4);
+ RTYPE ("ewald-rtol", ir->ewald_rtol, 0.00001);
+ EETYPE("ewald-geometry", ir->ewald_geometry, eewg_names);
+ RTYPE ("epsilon-surface", ir->epsilon_surface, 0.0);
+ EETYPE("optimize-fft",ir->bOptFFT, yesno_names);
CCTYPE("IMPLICIT SOLVENT ALGORITHM");
- EETYPE("implicit_solvent", ir->implicit_solvent, eis_names);
+ EETYPE("implicit-solvent", ir->implicit_solvent, eis_names);
CCTYPE ("GENERALIZED BORN ELECTROSTATICS");
CTYPE ("Algorithm for calculating Born radii");