M

molecular dynamics

An unsupervised learning program for analyzing molecular dynamics data

Implementation of a Langevin bath and DPD solvent, analysis of its properties and comparison of the results obtained using these two models. Based on a Molecular Dynamics code previously developed, modified to get a Langevin Dynamics (LD) code and then, a Dissipative Particle Dynamics (DPD) code for a simple fluid.

Simple Van der Waals gas simulation program written in Fortran. Includes a serial code version and a version parallelized using OpenMPI.

Manybody DPD (https://journals.aps.org/pre/pdf/10.1103/PhysRevE.68.066702) with two evaporation protocols. The code is accelerated if running on a Nvidia GPU.

SC-MD: A Shift/Collapse (SC) Hybrid MPI/OpenMP/GPU/MIC Molecular Dynamics Code for Many-Body Potentials

SC-MD is a fast and highly scalable molecular dynamics (MD) simulator specialized for many-body potential on large-scale computing platforms.

Compute the pair correlation of a configuration of particles using OpenCL on a GPU.

Tools for the analysis of Molecular Dynamics Simulations