v0.4.0

Commits

• 7a275cd: Update input global directories and hardware configuration (Alec)
• 9826380: bug fix for non-vacuum system eqbm (Alec)
• 68215b3: Update plumed.dat file to remove WHOLEMOLECULES for N_CHAIN > 1 (Alec)
• 1356570: bug fix to 2 slab system mdp and added more production submission scripts (Alec)
• e7879ca: Add frozen groups to NVT production MDPs (Alec)
• f42d4d9: added files to concatenate trajectories (Alec)
• bf6b829: Remove unnecessary code and increase parallel jobs (Alec)
• b3705cc: updated concatenation scripts (Alec)
• fafea84: Add Polyelectrolyte to list of variables in .vscode/settings.json and add script for moving data from zeal to local directory (Alec)
• 980fa70: Add script for moving data from local to local directory (Alec)
• cc01d84: added HREMD input of T range explicitly (Alec)
• d02925d: started to write library files to mke crystalline sufaces (Alec)
• 91ca837: writing calcite (1 0 -1 4) symmetric is succeeding (Alec)
• ba314a3: generation code is functional but not yielding the expected results (Alec)
• e472c37: added files from Decai (Alec)
• 123171a: Merge branch 'main' of github.com:alec-glisman/Polyelectrolyte-Surface-Adsorption (Alec)
• 9c82b28: added 1000 ns run files and corrected NPT eqbm time (Alec)
• 7ad00c4: code working to construct unit cells (Alec)
• 5cae750: crystal replication stable (Alec)
• a6de61c: surfaces working with varying sizes respecting box dimensions (Alec)
• 8c29d2e: Update concatenation scripts to include new directories for archiving and dumping trajectories (Alec)
• 1525728: Merge branch 'main' of github.com:alec-glisman/Polyelectrolyte-Surface-Adsorption (Alec)
• 05cc6e8: added new surface structure files (Alec)
• 14a9971: duplicated z-thickness for aragonite 110 (Alec)
• 9f14a51: corrected offset (Alec)
• 165b786: bug fixes: two-slab system functional (Alec)
• ee91d59: updated structure files (Alec)