Tutorial: How to install C++ compilers/make from GNU for Gromacs?
gravatar for Hassan Rasouli
2.9 years ago by
Kermanshah University of Medical science
Hassan Rasouli10 wrote:

For building Gromacs software package from source you need the following programs:

  1. FFTW
  2. CMake

For details see the installation guide: http://manual.gromacs.org/documentation/2016-beta2/install-guide/index.html#prerequisites

For installing cmake you need to installing C++ compilers: please use the following commands:

$ sudo apt-get update
$ sudo apt-get upgrade
$ sudo apt-get install build-essential
$ gcc -v
$ make -v
ADD COMMENTlink modified 2.9 years ago by Michael Dondrup46k • written 2.9 years ago by Hassan Rasouli10

Hi Hassan,

you need to make sure that the information given in tutorials is complete, correct and useful at a minimum level, for example, if installing software on linux, you need to differentiate several distributions, at least rpm based like RHEL, Fedora CentOS, and Debian (Debian, Ubuntu, etc.) based distros, as well as building from source. Also, you should mention the easiest way, both distributions have packages for gromacs, there are different parallel API options (e.g. open MPI which is highly recommended for heavy simulations), See https://packages.debian.org/search?keywords=gromacs, for CentOS gromacs 4.7 (a bit older) is found in the epel repo:

There are also packages for all the dependencies (cmake, fftw3) in both flavors. To install the dependencies, most likely either:

yum install cmake fftw3


apt-get install cmake fftw3

will be enough.

ADD REPLYlink modified 2.9 years ago • written 2.9 years ago by Michael Dondrup46k

Thanks a lot for your mention. You are right. I'm fully agree with you.

ADD REPLYlink written 2.9 years ago by Hassan Rasouli10

Can't you install it from BioLinux or from Linux Brew?

ADD REPLYlink written 2.9 years ago by Giovanni M Dall'Olio26k

Yes, BioLinux is debian, so sudo apt-get install gromacs should work, LinuxBrew is good if you want to install into your home directory.

ADD REPLYlink written 2.9 years ago by Michael Dondrup46k
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