GitHub - erlendd/mmscripts: Scripts I use for molecular modelling

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Name		Name	Last commit message	Last commit date
Latest commit History 4 Commits
pdb2obj		pdb2obj
.xyz		.xyz
H_atom_heights.sh		H_atom_heights.sh
OUTCAR2xyz.f90		OUTCAR2xyz.f90
OUTCAR2xyz.sh		OUTCAR2xyz.sh
POSCAR2cell.sh		POSCAR2cell.sh
amber2lmp.py		amber2lmp.py
avg_files.py		avg_files.py
backupHome.sh		backupHome.sh
backupWork.sh		backupWork.sh
backupWork_graphene.sh		backupWork_graphene.sh
backupWork_local.sh		backupWork_local.sh
build_POTCAR.py		build_POTCAR.py
calcZPE.py		calcZPE.py
calc_qq-htst_rate.py		calc_qq-htst_rate.py
calc_qq-htst_rate_isotopeD.py		calc_qq-htst_rate_isotopeD.py
cartlength.py		cartlength.py
castep-clean.sh		castep-clean.sh
castep-fixsurface.py		castep-fixsurface.py
cols2files.py		cols2files.py
converge.pl		converge.pl
doOUTCARgzip.sh		doOUTCARgzip.sh
draw_vasp_DOS2		draw_vasp_DOS2
erCheckCastep.sh		erCheckCastep.sh
fix4finiteDisplacement.sh		fix4finiteDisplacement.sh
fmovie-erl.pl		fmovie-erl.pl
fmovie.pl		fmovie.pl
fort.3		fort.3
frequencies		frequencies
getCastepEnergy.sh		getCastepEnergy.sh
getMaxRow.py		getMaxRow.py
get_from_titan.sh		get_from_titan.sh
graphene_mkcell.py		graphene_mkcell.py
hist		hist
hist.f90		hist.f90
hist.py		hist.py
join-xdatcar.sh		join-xdatcar.sh
log_this_run.sh		log_this_run.sh
make100.py		make100.py
make111-2.py		make111-2.py
make111.py		make111.py
md.ET.pl		md.ET.pl
md.R.pl		md.R.pl
md2xyz.sh		md2xyz.sh
mkPIMD.sh		mkPIMD.sh
mkcell_graphene.py		mkcell_graphene.py
mkv5mov.sh		mkv5mov.sh
murn-clean.sh		murn-clean.sh
neb_com.py		neb_com.py
neb_com_dist.sh		neb_com_dist.sh
parseCastepMD.py		parseCastepMD.py
pmf.sh		pmf.sh
pos2pdb.py		pos2pdb.py
poscar2cell.py		poscar2cell.py
poscar_cart2direct.py		poscar_cart2direct.py
poscar_cartMoveAtoms.py		poscar_cartMoveAtoms.py
poscar_direct2cart.py		poscar_direct2cart.py
poscar_moveAtoms.py		poscar_moveAtoms.py
poscar_move_cell.py		poscar_move_cell.py
poscar_scale_to_one.py		poscar_scale_to_one.py
poscar_shift_up.py		poscar_shift_up.py
povray_render.sh		povray_render.sh
processCol.py		processCol.py
put_on_titan.sh		put_on_titan.sh
readCHGCAR.py		readCHGCAR.py
recompressTarGZ.sh		recompressTarGZ.sh
retrieveRemoteData.sh		retrieveRemoteData.sh
runDirsOnMithras.sh		runDirsOnMithras.sh
runOnHectorv.sh		runOnHectorv.sh
runOnLegion.sh		runOnLegion.sh
runOnMithras.sh		runOnMithras.sh
runningAverage.py		runningAverage.py
sct.py		sct.py
sct_hartree.py		sct_hartree.py
split_vasp_DOS		split_vasp_DOS
sshfs.sh		sshfs.sh
sshfs.sh.old		sshfs.sh.old
sshtunnels.sh		sshtunnels.sh
sshtunnels.sh.x		sshtunnels.sh.x
tardiff		tardiff
vacf.pl		vacf.pl
vasp-calcDipoleIntensity.sh		vasp-calcDipoleIntensity.sh
vasp-clean.sh		vasp-clean.sh
vasp-cleanvdW.dat		vasp-cleanvdW.dat
vasp-compressOUTCARS.sh		vasp-compressOUTCARS.sh
vasp-compressWAVECAR.sh		vasp-compressWAVECAR.sh
vasp-dipoleIRAS.pl		vasp-dipoleIRAS.pl
vasp-extractEnergy.sh		vasp-extractEnergy.sh
vasp-extractFinalForces.py		vasp-extractFinalForces.py
vasp-extractFreqDisp.py		vasp-extractFreqDisp.py
vasp-extractMDEnergy.py		vasp-extractMDEnergy.py
vasp-findModesGeomForce.py		vasp-findModesGeomForce.py
vasp-freqMovies.sh		vasp-freqMovies.sh
vasp-getZforces.py		vasp-getZforces.py
vasp-getZpos.py		vasp-getZpos.py
vasp-pdos.pl		vasp-pdos.pl
vasp-pimdTimages.sh		vasp-pimdTimages.sh
vasp-recompressWAVECARinTAR.sh		vasp-recompressWAVECARinTAR.sh
vasp-removeWAVECAR.sh		vasp-removeWAVECAR.sh
vasp-stabilisationTools.py		vasp-stabilisationTools.py

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