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AMBER: Difference between revisions
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module load StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 amber/20.12-20.15 | module load StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 amber/20.12-20.15 | ||
pmemd.cuda -O -i input.in -p topol.parm7 -c coord.rst7 -o output.mdout -r restart.rst7 | pmemd.cuda -O -i input.in -p topol.parm7 -c coord.rst7 -o output.mdout -r restart.rst7 | ||
=== Known issues === | |||
Module amber/20.12-20.15 does not have MMPBSA.py.MPI executable. | |||
==Loading Amber 18== <!--T:18--> | ==Loading Amber 18== <!--T:18--> | ||