Module Name

版本

支持架构

软件授权

软件使用介绍

软件加载方法

Amber

14

x86_64

https://opensource.org/licenses/LGPL-2.1

http://ambermd.org/

module load tools/amber/14

20

https://opensource.org/licenses/LGPL-3.0

module load tools/amber/20

gromacs

2019.5

x86_64

https://opensource.org/licenses/LGPL-2.1

http://www.gromacs.org/

module load  apps/openblas/0.3.7 apps/lapack/0.3.9 compiler/intel/composer_xe_2019.1.053 mathlib/fftw/openmpi/3.3.8_float apps/APBS/1.3 compiler/gnu/5.5.0 mpi/intelmpi/2019.7 apps/gromacs/2019_5_intelmpi/intelmpi_2019

2020.1

module load apps/openblas/0.3.7 apps/lapack/0.3.9 compiler/intel/composer_xe_2019.1.053 mathlib/fftw/openmpi/3.3.8_float apps/APBS/1.3 compiler/gnu/5.5.0 mpi/intelmpi/2019.7 apps/gromacs/2020_1_mpi/intelmpi_2019

2020.4

module load apps/openblas/0.3.7 apps/lapack/0.3.9 compiler/intel/composer_xe_2019.1.053 mathlib/fftw/openmpi/3.3.8_float apps/APBS/1.3 compiler/gnu/5.5.0 mpi/intelmpi/2019.7 apps/gromacs/2020_4_intelmpi

lammps

X86_64

https://opensource.org/licenses/GPL-2.0

https://lammps.sandia.gov/