Which version of GROMACS is best?

The GROMACS team recommends OpenMPI version 1.6 (or higher), MPICH version 1.4. 1 (or higher), or your hardware vendor’s MPI installation. The most recent version of either of these is likely to be the best.

What is GROMACS package?

GROMACS is a molecular dynamics package mainly designed for simulations of proteins, lipids, and nucleic acids. It was originally developed in the Biophysical Chemistry department of University of Groningen, and is now maintained by contributors in universities and research centers worldwide.

What is GROMACS used for?

GROMACS is one of the most widely used open-source and free software codes in chemistry, used primarily for dynamical simulations of biomolecules. It provides a rich set of calculation types, preparation and analysis tools. Several advanced techniques for free-energy calculations are supported.

How do I upgrade Gromacs?

Quick and dirty installation

  1. Get the latest version of your C and C++ compilers.
  2. Check that you have CMake version 3.13 or later.
  3. Get and unpack the latest version of the GROMACS tarball.
  4. Make a separate build directory and change to it.

How do I install Gromacs on Windows 10?

Procedure

  1. Download the GROMACS source code and unzip somewhere.
  2. Run CMake GUI.
  3. Set the source code directory in “Where is the source code”
  4. Set a different location to put the built GROMACS in “Where to build the binaries”
  5. Click Configure.
  6. Configure will stop because it cannot find FFTW.

Can I run GROMACS on my laptop?

They are definitely not good for high performance computing. If you awnt to use MD packages then you need much more cores ~ 20 or some medium-quality GPU cards. The data output is also a problem for laptops. You’d better have a large disk, which is often not equipped or suitable for laptops.

Where is Gromacs installed?

GROMACS is installed in the directory to which CMAKE_INSTALL_PREFIX points. It may not be the source directory or the build directory. You require write permissions to this directory. Thus, without super-user privileges, CMAKE_INSTALL_PREFIX will have to be within your home directory.

Can Gromacs be used in Windows?

This document briefly introduces how to intsall the GROMACS in Windows without Cygwin or Window subsystem for Linux (WSL), by using Visual Studio: “Native” environment, which is enable to use GPU (CUDA) computation.