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GROMACS forums; Tutorials: official tutorials, unofficial tutorial by Justin Lemkul, unofficial tutorial by Wes Barnett, usage on the bwHPC Clusters in Germany; Specific versions: GROMACS on GPUs by NVIDIA, binaries of GROMACS 4.6.5 for Windows / Cygwin
Lemkul et al. have used steered molecular dynamics simulations to calculate the potential of mean force to assess the stability of Alzheimer's amyloid protofibrils. [6] Gosai et al. have also used umbrella sampling simulations to show that potential of mean force decreases between thrombin and its aptamer (a protein-ligand complex) under the ...
The GROMACS file format family was created for use with the molecular simulation software package GROMACS. It closely resembles the PDB format but was designed for storing output from molecular dynamics simulations, so it allows for additional numerical precision and optionally retains information about particle velocity as well as position at ...
GROningen MOlecular Simulation (GROMOS) is the name of a force field for molecular dynamics simulation, and a related computer software package. Both are developed at the University of Groningen, and at the Computer-Aided Chemistry Group [1] at the Laboratory for Physical Chemistry [2] at the Swiss Federal Institute of Technology ().
Penile–vaginal intercourse, or vaginal intercourse, is a form of penetrative sexual intercourse in human sexuality, in which an erect penis is inserted into a vagina. [1] ...
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MD was originally developed in the early 1950s, following earlier successes with Monte Carlo simulations—which themselves date back to the eighteenth century, in the Buffon's needle problem for example—but was popularized for statistical mechanics at Los Alamos National Laboratory by Marshall Rosenbluth and Nicholas Metropolis in what is known today as the Metropolis–Hastings algorithm.