CMMDE Project

The computational molecular and material design environment (CMMDE) is a set of python codes that is useful to automate some routines on research activities. The codes will automatically generate the input files, submitting the program to the job management system (slurm or PBS), analyzing the program, visualization the results, and many more.

Supported Software

• Orca
• XTB
• Dcdftbmd
• dftb+
• DOCK6
• GROMACS
• Quantum Espresso

Features

• Molecular and material structures preparation
• Geometry optimization
• Analytical and numerical frequency calculations
• Classical molecular dynamics simulations
• Force-field generator
• Molecular dynamics analysis tools

People

Aditya Wibawa Sakti (Associate Professor)

Currently working for the CMMDE code development and molecular dynamics simulations for condensed phase and various chemical reactions.

Muhamad Abdulkadir Martoprawiro

Chemistry, Institut Teknologi Bandung, Indonesia

Nova Pratiwi Indriyani

Research Collaborator