CHARMM-GUI FF-Converter and Input Generator for support of various force fields and simulation programs

Molecular dynamics (MD) simulation is an essential tool for investigating the dynamics and interactions of molecular system at the atomistic level and has become more powerful with advancing computational techniques and resources. However, preparing complex molecular model systems for MD simulation is an arduous and error-prone task. The paucity of an integrated program for building simulation systems for various force fields (FFs) and MD programs makes it further difficult to prepare simulation systems as one must use different tools to build systems for different FFs or MD programs.