exercises:2016_ethz_mmm:c2h2_bond_energy
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exercises:2016_ethz_mmm:c2h2_bond_energy [2016/02/03 09:54] – external edit 127.0.0.1 | exercises:2016_ethz_mmm:c2h2_bond_energy [2016/03/04 12:03] – sclelia | ||
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Line 13: | Line 13: | ||
< | < | ||
- | you@eulerX ~$ module load new cp2k | + | you@eulerX ~$ module load cp2k |
</ | </ | ||
Line 48: | Line 48: | ||
& | & | ||
parm_file_name c2h2.top | parm_file_name c2h2.top | ||
- | ! This file contains force field parameters | + | ! This file contains force field parameters |
parmtype AMBER | parmtype AMBER | ||
& | & | ||
Line 117: | Line 117: | ||
# this script uses the functions: m_change m_replace m_getcolumn m_sum m_list | # this script uses the functions: m_change m_replace m_getcolumn m_sum m_list | ||
# | # | ||
- | module load new cp2k | + | module load cp2k |
. / | . / | ||
Line 170: | Line 170: | ||
< | < | ||
- | you@eulerX c2h2$ module load new cp2k | + | you@eulerX c2h2$ module load cp2k |
you@eulerX c2h2$ bsub < c2h2.chain | you@eulerX c2h2$ bsub < c2h2.chain | ||
</ | </ | ||
Line 255: | Line 255: | ||
# this script uses the functions: m_change m_replace m_getcolumn m_sum m_list | # this script uses the functions: m_change m_replace m_getcolumn m_sum m_list | ||
# | # | ||
- | module load new cp2k | + | module load cp2k |
#. ~/ | #. ~/ | ||
. / | . / |
exercises/2016_ethz_mmm/c2h2_bond_energy.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1