Commit 51526b39 authored by lvs's avatar lvs
Browse files

reduced to float coeffs in calcgrad, #28

parent 85984c96
......@@ -709,7 +709,7 @@ void gpu_calc_gradient(
(dspars_S_const[atom1_typeid] + dockpars_qasp*fabs(atom_charges_const[atom1_id])) * dspars_V_const[atom2_typeid] +
(dspars_S_const[atom2_typeid] + dockpars_qasp*fabs(atom_charges_const[atom2_id])) * dspars_V_const[atom1_typeid]
) *
dockpars_coeff_desolv * -0.07716049382716049 * atomic_distance * native_exp(-0.038580246913580245*native_powr(atomic_distance, 2));
dockpars_coeff_desolv * /*-0.07716049382716049*/ -0.077160f * atomic_distance * native_exp(/*-0.038580246913580245*/ -0.038580f *native_powr(atomic_distance, 2));
} // if cuttoff2 - internuclear-distance at 20.48A
// Decomposing "priv_gradient_per_intracontributor"
......
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