GUI

The MSMC input files are organized in our customized mixed-XML format which is simple enough to be easily read by users but contains essential information needed for calculations. Extracting and organizing information from various types of data files (e.g., Gaussian output files for optimization, Hindered Internal Rotation treatment (i.e., rotational axis, rotational group, rotational frequency, internal symmetry) and hindrance potential calculations) is a burdensome, time-consuming and prone-to-error process; therefore, to alleviate the issue, we have developed a tool named MSMC-GUI that is an interface to the MSMC computing engine. With a friendly Graphical User Interface (GUI), the tool assists users in

(1) parsing data from ab initio calculations,

(2) setting up calculations on a server or locally,

(3) performing calculations, and

(4) examining results on the fly.

By using this tool, the entire process from parsing data (from the results of electronic structure calculations) to setting up the input files, carrying out and monitoring calculations, and viewing/analyzing results can be done in an integrated “error-free” platform-independent environment.

Ref: Algorithm for Auto-Generation of Hindered Internal Rotation Parameters for Complex Chemical Systems COMPUTATIONAL AND THEORETICAL CHEMISTRY Triet H.-M. Le, Son T. Do, Lam K. Huynh, 2016 |DOI: 10.1016/j.comptc.2016.12.011|.

1. Data-parsing from ab initio calculations (Pre-processing)

Figure 1. The normal size of the MSMC-GUI with the parsed data for the C₂H₂+OH reaction

Figure 2. The full size of the MSMC-GUI with the parsed data for the C₂H₂+OH reaction

2. Job submission set-up

Figure 3. Server set-up with either interactive or in-queue submission

3. Calculation submission and monitoring

Figure 4. Calculation submission either to a remote server or locally.

Figure 5. Calculation monitoring.

4. On-the-fly result analysis (Post-processing)

ssing

Figure 6. Plot of potential energy surface at 0 K for the C₂H₂ + OH reaction

Figure 7. Plot of free-energy change at 300 K for the C2H2 + OH reaction

Figure 8. Plot of enthalpy change at 300 K for the C₂H₂ + OH reaction

Figure 9. Plot of entropy change at 300 K for the C₂H₂ + OH reaction

Download

The latest version of MSMC-GUI can be downloaded here