Graphical user interface for an easy and reliable construction of input files to CP2K
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-019-3987-6
Abstract: Creating input files to atomistic simulations and quantum chemical calculations in the CP2K software package can be a challenge. Here, we present a new graphical user interface to reduce the complexity of the work needed… read more here.
Keywords: graphical user; user interface; input files; input ... See more keywords
MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.2c01620
Abstract: MiMiC is a highly flexible, extremely scalable multiscale modeling framework. It couples the CPMD (quantum mechanics, QM) and GROMACS (molecular mechanics, MM) codes. The code requires preparing separate input files for the two programs with… read more here.
Keywords: toolkit mimic; input files; mimicpy efficient; mechanics ... See more keywords