This is a test version of Biostars. For the public version, visit https://www.biostars.org.
Tutorial: How to install C++ compilers/make from GNU for Gromacs?

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
gromacs cpp-compilers gnu
• 4,407 views • link
updated by Ram Ram • written by Hassan Rasouli • Hassan Rasouli

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

or

apt-get install cmake fftw3

will be enough.

• 0 views • link
written by Michael Dondrup Michael Dondrup

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

• 0 views • link
written by Hassan Rasouli • Hassan Rasouli

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

• 0 views • link
written by Michael Dondrup Michael Dondrup

0 answers

No answers yet.

Log in to answer this question.

More posts like this