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The purpose of this repository is to store many important scripts relevant to my doctoral studies.

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gmongell/BashScriptsForMassSimulations

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1_pregrompp.pbs
1_pregrompp.pbs
 
 
2_mixing.pbs
2_mixing.pbs
 
 
3_mdgrompp.pbs
3_mdgrompp.pbs
 
 
4a_Vacuo.pbs
4a_Vacuo.pbs
 
 
4c_tension.pbs
4c_tension.pbs
 
 
4e_pullcode.pbs
4e_pullcode.pbs
 
 
5_analysis.pbs
5_analysis.pbs
 
 
6_plotting.pbs
6_plotting.pbs
 
 
AnalyzeGroALL.pbs
AnalyzeGroALL.pbs
 
 
AnalyzeGroALL2.pbs
AnalyzeGroALL2.pbs
 
 
CreatingBackupTARFiles.pbs
CreatingBackupTARFiles.pbs
 
 
CreatingLiMakarovCorrections.sh
CreatingLiMakarovCorrections.sh
 
 
DensityComputations.pbs
DensityComputations.pbs
 
 
FindAndReplace.sh
FindAndReplace.sh
 
 
FindAndReplaceLoop.sh
FindAndReplaceLoop.sh
 
 
GEnergyComputations.pbs
GEnergyComputations.pbs
 
 
GromacsInstallaionTerminal.sh
GromacsInstallaionTerminal.sh
 
 
GromacsInstallaionTerminal2.sh
GromacsInstallaionTerminal2.sh
 
 
Lumerical_8.pbs
Lumerical_8.pbs
 
 
RDF_MSDComputations.pbs
RDF_MSDComputations.pbs
 
 
README.md
README.md
 
 
RunningMDLoops.sh
RunningMDLoops.sh
 
 
TrjconvAll.pbs
TrjconvAll.pbs
 
 
batch.sh
batch.sh
 
 
batchqsubtest.sh
batchqsubtest.sh
 
 
bootstrap-prefix.sh
bootstrap-prefix.sh
 
 
ceiling.sh
ceiling.sh
 
 
ceiling2.sh
ceiling2.sh
 
 
ceiling3.sh
ceiling3.sh
 
 
copy.sh
copy.sh
 
 
copying.pbs
copying.pbs
 
 
copying2.pbs
copying2.pbs
 
 
copying2.sh
copying2.sh
 
 
copying3.pbs
copying3.pbs
 
 
copying4.pbs
copying4.pbs
 
 
determingrootmods.sh
determingrootmods.sh
 
 
em3.pbs
em3.pbs
 
 
email.sh
email.sh
 
 
fortrantest.pbs
fortrantest.pbs
 
 
job.pbs
job.pbs
 
 
md.pbs
md.pbs
 
 
md2.pbs
md2.pbs
 
 
md_4n2gp.pbs
md_4n2gp.pbs
 
 
md_Piotr.pbs
md_Piotr.pbs
 
 
root.sh
root.sh
 
 
secondmd.pbs
secondmd.pbs
 
 
sequentialMDAll2A.sh
sequentialMDAll2A.sh
 
 
sequentialMDRuns.sh
sequentialMDRuns.sh
 
 
sequentialMDRuns2.sh
sequentialMDRuns2.sh
 
 
superANALYZE.sh
superANALYZE.sh
 
 
superANALYZE2.sh
superANALYZE2.sh
 
 
superANALYZE3.sh
superANALYZE3.sh
 
 
superAnalyze4.sh
superAnalyze4.sh
 
 
superSUB.sh
superSUB.sh
 
 
test.sh
test.sh
 
 
testingEnvVar.sh
testingEnvVar.sh
 
 
testingEnvVar2.sh
testingEnvVar2.sh
 
 
testingmodulecall.pbs
testingmodulecall.pbs
 
 
testingmodulecall.sh
testingmodulecall.sh
 
 
thirdmd.pbs
thirdmd.pbs
 
 
vexed.sh
vexed.sh
 
 
vmdInstall.sh
vmdInstall.sh
 
 
vmdInstallHistory.sh
vmdInstallHistory.sh
 
 

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Project: BashScriptsForMassSimulations Copyright (c) 2025 Guy Francis Mongelli

This project is licensed under the Apache License, Version 2.0. If you use this software in academic work, please cite the repository and the associated paper (see CITATION.cff and README).

Selected components may include third-party code; see LICENSE headers in individual files.

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The purpose of this repository is to store many important scripts relevant to my doctoral studies.

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