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ZIH
hpcsupport
hpc-compendium
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0fb16c17
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0fb16c17
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2 years ago
by
Martin Schroschk
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doc.zih.tu-dresden.de/docs/software/nanoscale_simulations.md
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@@ -151,7 +151,7 @@ However hereafter we have an example on how that might look like for Gaussian:
...
@@ -151,7 +151,7 @@ However hereafter we have an example on how that might look like for Gaussian:
bzip2 --compress --stdout -4 "${GAUSS_SRCDIR}" > $HOME/gaussian_job-$SLURM_JOB_ID.bz2
bzip2 --compress --stdout -4 "${GAUSS_SRCDIR}" > $HOME/gaussian_job-$SLURM_JOB_ID.bz2
RETURN_CODE=$?
RETURN_CODE=$?
COMPRESSION_SUCCESS="$(if test $RETURN_CODE -eq 0; then echo 'TRUE'; else echo 'FALSE'; fi)"
COMPRESSION_SUCCESS="$(if test $RETURN_CODE -eq 0; then echo 'TRUE'; else echo 'FALSE'; fi)"
if [ "TRUE" = $COMPRESSION_SUCCESS ]; then
if [ "TRUE" = $COMPRESSION_SUCCESS ]; then
test -d $GAUSS_SCRDIR && rm -rf $GAUSS_SCRDIR/*
test -d $GAUSS_SCRDIR && rm -rf $GAUSS_SCRDIR/*
# Reduces grace period to 1 day!
# Reduces grace period to 1 day!
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@@ -163,7 +163,6 @@ However hereafter we have an example on how that might look like for Gaussian:
...
@@ -163,7 +163,6 @@ However hereafter we have an example on how that might look like for Gaussian:
fi;
fi;
```
```
## GROMACS
## GROMACS
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations
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