diff --git a/_codeql_detected_source_root b/_codeql_detected_source_root new file mode 120000 index 00000000..945c9b46 --- /dev/null +++ b/_codeql_detected_source_root @@ -0,0 +1 @@ +. \ No newline at end of file diff --git a/src/core/vdw_rules.h b/src/core/vdw_rules.h index 1b17b003..74776517 100644 --- a/src/core/vdw_rules.h +++ b/src/core/vdw_rules.h @@ -45,8 +45,8 @@ __device__ __host__ inline void calc_vdw_arithmetic( double R2 = Rstar_ij * Rstar_ij; double R6 = R2 * R2 * R2; - *V_a = sqrt_eps_ij * R6 * R6 * r6 * r6; // eps * R^12 * r^-12 - *V_b = 2.0 * sqrt_eps_ij * R6 * r6; // 2 * eps * R^6 * r^-6 + *V_a = sqrt_eps_ij * R6 * R6 * r6 * r6; // sqrt(eps_i * eps_j) * R^12 * r^-12 + *V_b = 2.0 * sqrt_eps_ij * R6 * r6; // 2 * sqrt(eps_i * eps_j) * R^6 * r^-6 } #endif /* __VDW_RULES_H__ */