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Public/backup repository of the GROMACS molecular simulation toolkit
...GROMACS is especially strong in computational biophysics and chemistry, but it can also be used for broader molecular modeling tasks. Its main value is giving researchers a fast, mature, and extensively documented platform for studying molecular motion and interactions over time.
...ESPResSo is controlled through Python, which makes it flexible for custom simulation setup and analysis. Its main value is giving soft matter researchers a versatile and extensible platform for studying many-particle systems beyond simple atomistic models.
General purpose classical molecular dynamics (MD) simulation software
DL_POLY is a general-purpose classical molecular dynamics simulation package developed at Daresbury Laboratory. It has evolved from older replicated-memory designs into a distributed-memory code suitable for modern parallel computing. The software can be built in serial form or with MPI for larger simulations. It is used for molecular modeling in chemistry, physics, materials science, and condensed-matter research. DL_POLY provides a mature simulation environment for studying atomic and...
...Beyond simulation execution, it includes advanced trajectory processing and analysis tools such as RMSD, RMSF, SASA, clustering, PCA, hydrogen-bond analysis, Ramachandran plots, and FEL mapping. With integrated visualization and plotting utilities, it offers a unified platform for researchers, educators, and students to perform complete MD workflows efficiently and reproducibly. Our Goal is to bring MD simulations to every biologist's toolkit.
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...Two tools are available from Microsoft for simulation. A web application Visual SPiM, and a destkop application SPiM Player. Both simulation tools require to be run on a Windows platform.
Fortunately Microsoft has also released a command line version for Linux and Mac OS based on OCAML however this version will only output a CSV file for the simulation results.
SPiM2Eclipse provides a bridge for those running SPiM from the command-line by allowing simulations to be completed by a single click, displaying an embedded plot of the results.
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