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Prashanth Kanduri
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address review comments
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docs/software/sciapps/gromacs.md

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@@ -177,15 +177,16 @@ cmake \
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-GMX_CUDA_TARGET_SM="90" \ # for the Hopper GPUs
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-DGMX_SIMD=ARM_NEON_ASIMD \ # for the Grace CPUs
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-DGMX_DOUBLE=off \ # turn on double precision only if useful
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-DCMAKE_INSTALL_PREFIX=/custom/gromacs/install/path
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..
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make
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make check
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sudo make install
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source /gromacs/install/path/bin/GMXRC
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make install
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source /custom/gromacs/install/path/bin/GMXRC
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```
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1. Start the CP2K uenv and load the `develop` view (which provides all the necessary dependencies)
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1. Start the GROMACS uenv and load the `develop` view (which provides all the necessary dependencies)
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2. Go to the GROMACS source directory
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