MaginnGroup/Cassandra

Issues

• Add support for RB torsions

  #146 opened 8 months ago by rwsmith7531
  0

• Use precalculated atom pair energy table to estimate CBMC energies

  #139 opened 8 months ago by rwsmith7531
  0

• Add atompair-specific overlap radii for use in Widom insertions

  #140 opened 8 months ago by rwsmith7531
  0

• Add XTC trajectory file reading capablility to Cassandra

  #138 opened 8 months ago by rwsmith7531
  0

• Allow dashes in filenames?

  #88 opened 8 months ago by rsdefever
  2

• Make # Charge_Style a required keyword

  #150 opened a year ago by emarinri
  0

• Chemical potential of ring molecules is not consistent

  #149 opened a year ago by skvaraj2
  2

• Incomplete accounting for fragment energy in CBMC moves

  #148 opened a year ago by rwsmith7531
  4

• move_rotate.f90 unused variables?

  #92 opened 4 years ago by GarrettTow
  1

• Error about dep.mk during compilation with make

  #132 opened 2 years ago by qqlovekerry
  3

• Azure pipelines gfortran version is outdated for MacOS

  #144 opened a year ago by rwsmith7531
  0

• Settings of GEMC-NVT simulation of water, hard to reach eqilibrium

  #143 opened a year ago by qqlovekerry
  0

• How to calculate the chemical potential of water at different temperatures?

  #142 opened a year ago by qqlovekerry
  2

• Minimium image distance in a triclinic box

  #110 opened 3 years ago by ryangmullen
  1

• High-energy CBMC dihedral trials incorrectly not flagged as overlap

  #133 opened 2 years ago by rwsmith7531
  0

• Running time of GCMC simulation does not scale with core numbers well, parrallel efficiency problem

  #137 opened 2 years ago by qqlovekerry
  2

• Insertion of a huge number of molecules in a GCMC simulation

  #136 opened 2 years ago by camjjr
  5

• Inconsistent value of pressure in GCMC

  #128 opened 2 years ago by camjjr
  6

• Validate log volume moves implementation

  #130 opened 2 years ago by emarinri
  0

• Functions for converting strings to numbers don't verify that the string is a valid number.

  #123 opened 2 years ago by rwsmith7531
  0

• Floating-point exceptions

  #126 opened 2 years ago by emarinri
  0

• Unreasonable Widom insertion results when inserting chargeless species in system with partial charges with ewald

  #122 opened 2 years ago by rwsmith7531
  0

• No broken molecules in the input XYZ

  #118 opened 2 years ago by emarinri
  0

• Wrong data type for lammpstrjconvert.py input argument nmols.

  #120 opened 2 years ago by rwsmith7531
  0

• Complete documentation conversion to RTD

  #81 opened 4 years ago by rsdefever
  1

• Include single point energies calculations from LAMMPS or other MD code as unit tests

  #117 opened 2 years ago by emarinri
  0

• Add the ability to read and operate with pregenerated trajectories.

  #103 opened 3 years ago by rwsmith7531
  0

• Update counters related to Widom insertions to INT64

  #104 opened 3 years ago by rwsmith7531
  0

• Add counters for core overlap in Widom insertions.

  #105 opened 3 years ago by rwsmith7531
  0

• Improve solids setup using mcfgen.py

  #112 opened 3 years ago by emarinri
  0

• Create tests for mcfgen.py

  #115 opened 3 years ago by emarinri
  0

• Improve ring identification in mcfgen.py

  #114 opened 3 years ago by emarinri
  0

• Number of k-vectors is not consistent between orthogonal and cubic boxes

  #111 opened 3 years ago by emarinri
  0

• Energy calculation in Cassandra

  #109 opened 3 years ago by ashomali
  2

• Correct examples to only use seeds that can be stored as INT32

  #107 opened 3 years ago by rwsmith7531
  0

• Implement GSD output file for Cassandra

  #100 opened 4 years ago by rsdefever
  10

• Implement HMA

  #94 opened 4 years ago by ajschult
  12

• Problem reading checkpoint

  #99 opened 4 years ago by hmcezar
  6

• Limits to integer size - long solubility runs

  #97 opened 4 years ago by bbefort
  1

• PBC box images based on wrong dimension

  #95 opened 4 years ago by rwsmith7531
  0

• Transform run_examples.py from Python 2 to Python 3

  #91 opened 4 years ago by linhbngo
  1

• Checkpoint files with dashes result in error

  #87 opened 4 years ago by rmatsum836
  3

• Fix time counter for coordinate writing in simulations with lengths given in minutes

  #86 opened 4 years ago by rwsmith7531
  0

• Add version info to auxillary scripts

  #85 opened 4 years ago by rsdefever
  0

• MCF generated with mcfgen has doubled fragment connection.

  #83 opened 4 years ago by hmcezar
  5

• MCFGen exits with keyError when the molecule has no fragments (pdb without CONECT)

  #77 opened 4 years ago by hmcezar
  0

• Overhaul mcfgen.py and library_setup.py

  #79 opened 4 years ago by rsdefever
  0

• Add unit testing

  #80 opened 4 years ago by rsdefever
  0

• SPC/E water NPT example README is incorrect

  #65 opened 4 years ago by rwsmith7531
  0

• Make config structures unreasonable with low Rcutoff_Low

  #68 opened 4 years ago by rsdefever
  0