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. Author manuscript; available in PMC: 2013 Jul 26.
Published in final edited form as: Comput Sci Discov. 2012 Jul 26;5(1):015005. doi: 10.1088/1749-4699/5/1/015005

Figure 2.

Figure 2

A symbolic flowchart of the iAPBS module integration to a molecular dynamics simulation program. The white boxes represent data processing and calculation by the MD application. The iAPBS module code (blue blocks) parses and pre-processes APBS calculation parameters, calls the low level apbsdrv() interface (light red), updates the total system forces and energy with the calculated solvation terms (ΔFel + Fnp and ΔGel + Gnp, respectively) and, if requested carries out post-processing of the calculated quantities.