diff --git a/docs/user_guide/4.3ADMPQeqForce.md b/docs/user_guide/4.3ADMPQeqForce.md index 60a48cf6d..d48cb4417 100644 --- a/docs/user_guide/4.3ADMPQeqForce.md +++ b/docs/user_guide/4.3ADMPQeqForce.md @@ -7,6 +7,7 @@ ADMPQeqForce provides a support to coulombic energy calculation for constant pot ### 1.1 General Energy Equations First, assume the coulombic energy of the total system is: + ```math E_{coul}(q_i) = E_{pc}\left(q_i\right) + E_{sr}(q_i) + E_{corr} + E_{on-site}({q_i}; \chi_i, J_i) ``` @@ -18,6 +19,7 @@ The total coulombic energy is composed of the followling four parts. #### 1.1.1 Point Charge Part Here, the first term $`E_{pc}`$ is electrostatic energy of point-charge systems, which is typically done in Ewald/PME method. For isolated molecule/clusters, it can also be computed using cutoff scheme: + ```math E_{pc}\left(q_i\right) = \sum_{i