[gmx-users] gromacs synaptic package manager

Justin A. Lemkul jalemkul at vt.edu
Fri Oct 1 22:46:18 CEST 2010

ahmet yıldırım wrote:
> Hi,
> I've installed GROMACS 4.0.3 and MPI libraries using Ubuntu 9.04 
> Synaptic Package Manager. What else should I do?
> I want to run a simulation in parallel on a single PC. Which commands 
> should I enter the terminal?

If I were you, I would uninstall this version (which is outdated by nearly 2 
years!) and get version 4.5.1.  Installing from source is quite easy.  Not only 
will you benefit from hundreds of bug fixes and enhancements, but running in 
parallel on a multi-core machine is no longer MPI-dependent, making it somewhat 

For usage and instructions, see the manual and any of the numerous tutorials 
linked here:



> Thanks a lot for any instruction.


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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