[gmx-users] Any way to use GROMACS 4.6.x and 5 together

Justin Lemkul jalemkul at vt.edu
Sat Aug 2 00:41:13 CEST 2014

On 8/1/14, 6:32 PM, Bin Liu wrote:
> Dear everyone,
> I am having trouble with putting GROMACS 4.6.x and 5 together. If I put
> these two lines in .bashrc file,
> source /usr/local/gromacs4.6.5/bin/GMXRC
> source /usr/local/gromacs5.0/bin/GMXRC
> The second line will undo the work by the first line, i.e., I can use only
> gmx order of GROMACS 5 (for example), not g_order of GROMACS 4.6.5
> Is there any way to let these two versions work together? Or I should just
> put both directories in the PATH environment variable? Thanks.

You can have multiple versions installed, but you can't use GMXRC to try to 
magically configure the environment if you do.  Source one, not the other.  Even 
configuring the PATH is not foolproof.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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