Understanding Molecular Simulation 2016, University of Amsterdam. Project K.4 Multiple-Time-Step Integrators from the book "Understanding Molecular Simulation" by Daan Frenkel & Berend Smit
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Updated
Feb 22, 2016 - Fortran
Molecular dynamics allows the atoms and molecules to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system.
Understanding Molecular Simulation 2016, University of Amsterdam. Project K.4 Multiple-Time-Step Integrators from the book "Understanding Molecular Simulation" by Daan Frenkel & Berend Smit
Simulation of molecular dynamics of AB+C type reactions.
Spring
A set of Molecular-Dynamics programs, primarily to simulate glassy systems
EmDee: A Molecular Dynamics Laboratory
Framework for simulating hybrid particle-field (hPF) dynamics with a part of the simulation box using all-atom molecular dynamics (MD).
Tools for analysing molecular dynamics trajectories based on site occupations
Sequential and Parallel Molecular Dynamics
Molecular Dynamics simulation coupled with chemical reactions
Modern Fortran toolkit for reading in and analyzing DCD simulation trajectories output from LAMMPS
progrep is a command-line tool (Linux) to show live progress report, status and stats of a running simulation or compute job that executes a given number of iterations. It shows % completed, time remaining(ETA), time elapsed (both wall-clock & CPU time), number of threads, MPI_Rank(if any), CPU usage & speed (FPS). The FPS measures may be used i…
Códigos en Fortran y scripts de Gnuplot que escribí mientras cursé Física computacional (curso de posgrado en Física - FaMAF)
Molecular Dynamic simulation in Fortran using OpenMP
A simple (PI)MD code for 1D systems
MD-permeation: a FORTRAN code to analyze MD simulation trajectories and identify permeation events for water molecules.
Molecular dynamics simulator I programmed in order to understand MD in more detail. Periodic boundary conditions, energy minimizer, thermostat and barostat, aswell as a correct physical scale and forcefields for the noble gasses are already implemented and working well. Future steps will include parallelization of the calculation of particle int…
Modern Fortran library for processing molecular files.
Program to perform a liquid simulation in order to obtain the radial distribution function using a Monte Carlo approach. The program can use two different potential types, Lennard-Jones and Stillinger potentials.