Update to gromacs/5.1 on ARCHER

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Update to gromacs/5.1 on ARCHER #218

Closed ibethune closed 8 years ago

ibethune commented 8 years ago

gromacs/5.0.0 was dropped during the last maintenance session in favour of gromacs/5.1. 'module load gromacs' will give you 5.1 as a default.

Please update the kernel definitions so this works again (Elena reports it is currently broken), and if any changes are needed to the gromacs input files, check with the Rice team.

vivek-bala commented 8 years ago

changed in both master and devel.