Commits · main · Ricard Rodríguez / Monte Carlo simulation of two H2O molecules · GitLab

Nov 12, 2025
- Update README · 27a711e3
  Ricard Rodríguez authored Nov 13, 2025
  
  27a711e3
- plot_binning_stddev: Add print of the autocorrelation time · 02848e8e
  Ricard Rodríguez authored Nov 13, 2025
  
  02848e8e
- Update README · 7a7aa59d
  Ricard Rodríguez authored Nov 13, 2025
  7a7aa59d
- Add plot_binning_stddev.py · 47ebe956
  Ricard Rodríguez authored Nov 12, 2025
  47ebe956
- binning: Remove debugging print · b2be2e30
  Ricard Rodríguez authored Nov 12, 2025
  
  b2be2e30
- Add the PDB files containing the initial positions for the water molecules · 1a17ee3c
  Ricard Rodríguez authored Nov 12, 2025
  
  1a17ee3c
- Rename 'montecarlo_two_waters' to 'mc_two_waters' · cbf3dbe5
  Ricard Rodríguez authored Nov 12, 2025
  
  cbf3dbe5
- binning: Remove unnecessary variable declaration · 75fe8463
  Ricard Rodríguez authored Nov 12, 2025
  75fe8463
- binning: Fix input file naming · 7a6a16f1
  Ricard Rodríguez authored Nov 12, 2025
  7a6a16f1
- Update output file naming · 1ca87492
  Ricard Rodríguez authored Nov 12, 2025
  1ca87492
- Remove unnecessary files · 831f3880
  Ricard Rodríguez authored Nov 12, 2025
  831f3880
- Rename the main program from 'main' to 'montecarlo_two_waters' · a4b0e44d
  Ricard Rodríguez authored Nov 12, 2025
  
  a4b0e44d
- Add system_size as an input parameter · 00be0299
  Ricard Rodríguez authored Nov 12, 2025
  00be0299
- Implement PBC for the system (+ minor improvements) · ac9b3cf3
  Ricard Rodríguez authored Nov 12, 2025
  ac9b3cf3
- Remove percent_probability variable · 5cc711d0
  Ricard Rodríguez authored Nov 12, 2025
  5cc711d0
Nov 10, 2025
- style: Wrap long lines · 5c26e504
  Ricard Rodríguez authored Nov 11, 2025
  5c26e504
- montecarlo: Use globally defined pi instead of defining a separate parameter · 2de7f8f6
  Ricard Rodríguez authored Nov 11, 2025
  2de7f8f6
- global_vars: Update pi definition · 471b070d
  Ricard Rodríguez authored Nov 10, 2025
  471b070d
- Add a global variables module · 9da45fad
  Ricard Rodríguez authored Nov 10, 2025
  9da45fad
- main: Add verbosity to the main program · afba820a
  Ricard Rodríguez authored Nov 10, 2025
  afba820a
- Add plot/energy_histogram.py · 5dab6d1e
  Ricard Rodríguez authored Nov 10, 2025
  5dab6d1e
- Add plot/energy_plot.py · 95b383da
  Ricard Rodríguez authored Nov 10, 2025
  95b383da
- Implement reading simulation parameters from an external file · a5c6e262
  Ricard Rodríguez authored Nov 10, 2025
  a5c6e262
- Rename pdb_io module to io · 42190a66
  Ricard Rodríguez authored Nov 10, 2025
  42190a66
- main: Implement the full Monte Carlo algorithm · 5b0101c1
  Ricard Rodríguez authored Nov 10, 2025
  5b0101c1
Nov 09, 2025
- pdb_io.f90: Update read_atom_pdb_file to output the list of elements · a95efafd
  Ricard Rodríguez authored Nov 09, 2025
  a95efafd
- montecarlo.f90: Add new_configuration subroutine · b1080795
  Ricard Rodríguez authored Nov 09, 2025
  b1080795
- montecarlo.f90: Fix coulomb potential computation · 32809d1b
  Ricard Rodríguez authored Nov 09, 2025
  32809d1b
- montecarlo.f90: Fix energy computation loop · d7e51d73
  Ricard Rodríguez authored Nov 09, 2025
  d7e51d73
- geometry.f90: Add center of mass computation · e49a5f13
  Ricard Rodríguez authored Nov 09, 2025
  e49a5f13
Nov 08, 2025
- Implement a geometry module · 21967260
  Ricard Rodríguez authored Nov 08, 2025
  21967260
- Add README · 9c5536ca
  Ricard Rodríguez authored Nov 08, 2025
  
  9c5536ca
- Implement a Monte Carlo module · b295c8c0
  Ricard Rodríguez authored Nov 08, 2025
  b295c8c0
Nov 07, 2025
- Implement a second water molecule to the simulation · 6adddf6b
  Ricard Rodríguez authored Nov 07, 2025
  6adddf6b
- Update Makefile · f48b5c38
  Ricard Rodríguez authored Nov 07, 2025
  f48b5c38
Nov 06, 2025
- Move PDB reading routines to a separate module · 3d64e18d
  Ricard Rodríguez authored Nov 06, 2025
  3d64e18d
- Initial commit · 8f44af61
  Ricard Rodríguez authored Nov 06, 2025
  
  8f44af61