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void | warning_rlimit (const rvec *x, int ai, int aj, int *global_atom_index, real r, real rlimit) |
| Issue a warning if a listed interaction is beyond a table limit.
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real | evaluate_single (real r2, real tabscale, real *vftab, real qq, real c6, real c12, real *velec, real *vvdw) |
| Compute the energy and force for a single pair interaction.
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real | free_energy_evaluate_single (real r2, real sc_r_power, real alpha_coul, real alpha_vdw, real tabscale, real *vftab, real qqA, real c6A, real c12A, real qqB, real c6B, real c12B, real LFC[2], real LFV[2], real DLF[2], real lfac_coul[2], real lfac_vdw[2], real dlfac_coul[2], real dlfac_vdw[2], real sigma6_def, real sigma6_min, real sigma2_def, real sigma2_min, real *velectot, real *vvdwtot, real *dvdl) |
| Compute the energy and force for a single pair interaction under FEP.
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