gromacs-software
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Table of Contents
Gromacs
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.
Information
- Version: 2018.2
- Added: July, 2018
- Link: http://www.gromacs.org/
Usage
See versions of gromacs which are available:
$ module avail gromacs
Load a particular version into your environment and run it:
$ module load gromacs/2018.2 $ gmx
Installation
Notes from the sysadmin during installation:
$ cd /tmp $ wget http://ftp.gromacs.org/pub/gromacs/gromacs-2018.2.tar.gz $ tar xf gromacs-2018.2.tar.gz $ cd gromacs-2018.2 $ mkdir build $ cd build $ sudo yum install fftw-devel.x86_64 $ cmake3 .. -DCMAKE_INSTALL_PREFIX=/export/apps/gromacs/2018.2 $ make $ sudo mkdir -p /export/apps/gromacs/2018.2 $ sudo chown aorth /export/apps/gromacs/2018.2 $ make install $ sudo chown -R root:root /export/apps/gromacs/2018.2
Gromacs recommends sourcing the GMXRC.bash
script to set up the user's environment, but since we're using environment modules we can't do that. Instead, I compared the output env
before and after loading the GMXRC.bash
environment and then used that to create the module file.
gromacs-software.1531756106.txt.gz · Last modified: 2018/07/16 15:48 by aorth