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Fix wrong gradient state in ChemShell LZ #217

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Merged
JanosJiri merged 1 commit into from
Oct 9, 2025
Merged

Fix wrong gradient state in ChemShell LZ #217

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2 changes: 0 additions & 2 deletions interfaces/CHEMSH-LZ/r.chemsh-lz
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Original file line number Diff line number Diff line change
Expand Up @@ -30,7 +30,6 @@ nresidue=$(echo $MMatom / $length_residue | bc)


############### MOlPRO INPUT ####################
if [ ! -f molpro.com ]; then
cat > molpro.com << EOF
***,molpro
memory,$memory,m
Expand Down Expand Up @@ -66,7 +65,6 @@ clear,_TROV
force

EOF
fi
################ END OF MOLPRO INPUT ####################

############ DL_POLY INPUT ###################
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