HTMD, developed by the team of Prof. Gianni de Fabritiis at the Universitat Pompeu Fabra (ES), is a programmable environment to prepare, execute, visualize and analyse Molecular Dynamic simulations in HPC or HTC systems, including AWS. It is a Python-based programmable environment to perform system preparation and building, execution of simulations with different MD codes using adaptive sampling schemes and generate Markov State models to analyse simulations. The code is now maintained by Acellera; it is distributed commercially, but it remains free for academic users.
CoE: ComBioMed
The website is operated as part of the CASTIEL 2 project. This project has received funding from the European High-Performance Computing Joint Undertaking (JU) under grant agreement No 101102047. The JU receives support from the European Union‘s Digital Europe Programme and Germany, Italy, Spain, France, Belgium, Austria, Estonia.