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