- Merge pull request #15 from ltalirz/cleanup
- Updated VTK visualization to VTK 9
- update version number
- repository cleanup
- Bugfix: fixed the computation of the error bar (they were too high).
- Fixed compilation under macOS Big Sur.
- Updated the submit-scripts for large batch simulations in the 'scripts' directory
- Updated partition factors for ReactionEnsembleAmmonia example
- Added examples from a forthcoming bookchapter
- Changed CO2 and N2 to shifted potentials in GenericZeolites and GenericMOFs
- Modified RXMC to avoid under/overflow in acceptance rule.
- Added option 'LnPartitionFunction' to enter ln(q/V) in units of ln(A^(-3)).
- Added reference to the README
- Fixed type: "gr/gr" should be "mg/g"
- Added ITQ-29-2x2x2
- Added carbon monoxide
- Incorporated changes to make it possible to change the volume of the unit cell along a particular direction/directions.
- Do not check for energy-drift for MuPT-, MuPTPR-, and MuVT-ensembles
- Fixed typo from 'J. Phys. Chem. B 1999, 103, 4508-4517' and changed torsion parameters 335.03 to 355.03 (as in 'J. Phys. Chem. B 1998, 102, 2569-2577')
- Added FrameworkChangeMove CFCMC compatibility
- Prepared for upload to github
- Prepared for upload to github
- Added CFWidomProbability move; Fixed binary-restart to be backwards-compatible (from 2.0.35 onwards)
- Set pseudo-atom to charged if a framework-atom from a CIF-file is charged, even though the pseudo-atom was defined without charge
- Fixed compiler error on some compilers (reported by N. Scott Bobbitt)
- Updated bookkeeping for CFCMC and CB/CFCMC with grids
- PDB-movies and CFCMC: Lambda is printed as the occupancy
- Added CRYST1-line to allcomponents pdb
- Modified VTK-files from 'SetAAFrames' to 'SetMultiSamples' (needed on some nvidia cards on linux)
- Python version bump
- Added LTA dcTST example
- Minor fixes in documentation and example molecule definitions
- Fixed degrees-of-freedom in GibbsIdentityChangeAdsorbateMove/GibbsIdentityChangeCationMove
- Fixed Intra 1-4 bug for molecules (Reported by Hirad S. Salehi)
- Changed criteria to detect identical framework-atoms when expanding spacegroup
- Added examples for MuPT, MuPTPR and MuVT ensemble MD simulations.
- Implemented MuVT, MuPT, and MuPTPR ensembles for MD simulations.
- Fixed adsorbate/cations Fourier energy for CFCMC
- Added host-guest and guest-guest to SampleEnergyHistogram
- Fixed error in 'AddRealMatrix6x6' and 'SubtractRealMatrix6x6' (they are now symmetric)
- Removed erroneous debug-stop in 'SelectRandomMoleculeOfType'
- Report chemical potentials for individual components when using multiple phases in the new CFCMC GE
- Fixed order of deletion in CFCRXMCLambdaChangeMove (previous fix only fixed half)
- Added Tutorial in Examples and Docs
- Changed condition for overlap for spacegroup-expanding back to previous definition
- CFGibbsSwapFractionalMoleculeToOtherBoxMove: extended to handle flexible molecules
- Extended CFGibbsFractionalToIntegerMove to multiple components
- Fixed order of deletion in CFCRXMCLambdaChangeMove
- Fixed errors in Hessian cation-cation minimization
- Fixed memory allocation-error in core-shells (reported by Ismael)
- Corrected CFMoleculePresent for new Gibbs CFCMC
- Added check for enough reaction molecules in Gibbs-swap move
- Omit CFCRXMCLambdaChangeMove when no reactions defined
- Added check for enough reaction molecules in identity-change move
- Fixed segmentation-fault in 'shell'-output
- Added 'shell'-output for frameworks
- Error fixed (by Ozgur Yazaydin) in BoxShapeChangeMove
- Gibbs CFCMC example added using the new methodology of Poursaeidesfahani et al. (J. Chem. Theory Comput., 2016, 12 (4), pp 1481-1490)
- Small corrections for spectra, and cases without adsorbates
- Merge branch 'master' of ssh://itsaio.science.uva.nl/~raspa2-dev/RASPA-2.0
- Added ortho C11, C12, C13 strains
- Added option to measure properties for CFCMC only when lambda is small ('MeasureLambdaBelow')
- Added option to measure properties for CFCMC only when lambda is small ('MeasureLambdaBelow')
- Fixes NPH-PR energy drift (reported by Ozgur Yazaydin
- Fixed limit length of file-name in 'output.c'
- Patch by Jure Varlec on configure.ac to allow specification different versions of blas, lapack and fftw
- Bug fixed by Ozgur Yazaydin in routine 'CalculateEnergyDifferenceFrameworkMoveCharge'
- Added labeling of pseudo-atoms when reading cif-files from the chemical element when no explicit label (_atom_site_label) is given
- Added modified TraPPE potential (Salvador Rodriguez Gomez and Ismael Matito Martos)
- Fixed error in binary restart for core-shell flexible framework
- Error in tail-corrections introduced in 2.0.2 fixed (reported by Ismael Matito Martos)
- Added lambda-extrapolation to estimate the chemical potential for grand-canonical CFCMC
- Added lambda-extrapolation to estimate the chemical potential for grand-canonical CFCMC
- Fixed extrapolation in new Gibbs-CFCMC method and corrected inverse-density in ideal-gas term
- Fixed error in non-default number of trial-moves for CBMC-Gibbs; Added new CFCMC-method for Gibbs (Ali Poursaeidesfahani, Ariana Torres-Knoop, David Dubbeldam, Thijs J.H. Vlugt).
- Fixed spaces in pdb-output
- Fixed enthalpy of adsorption for mixture and cations
- Corrected an small error in the ideal-gas part of the fluctuation formula for the enthalpy of adsorption (at 300K it was about 0.5 kJ/mol off)
- Added MIE potential with cutoff
- Rewrite of Numerical-Recipes matrix-inverse as zero-based
- Fixed error in cation-cation intra Coulomb total energy (reported by José Manuel Vicent Luna)
- Added: enthalpy of adsorption corrected for CFMC
- Added: total heat of adsorption from components of the mixture and their measured mol-fractions
- Fixed binary-restart 'exchange the CF fractional particle'
- Added: Enthalpy of adsorption for mixtures (Ali Poursaeidesfahani)
- Add torsion potential: TRAPPE_DIHEDRAL_EXTENDED [5-parameters, p_0+p_1cos(phi)+p_2cos(2phi)+p_3cos(3phi)+p_4cos(4*phi)]
- Added MC-move: to exchange the CF fractional particle of a random component with a random integer molecule of the same component
- Uploaded to PyPI, can now be installed with 'pip install RASPA2'
- ln -s COPYING LICENSE.txt
- Updated README with links to public wiki
- Recommiting Yamil Colon's warnings.c/h changes to new repo
- Change default overlap-criteria in FreeEnergyProfile3D to remove artifacts in VTK pictures
- Added PrintEnergyStatusToStdOut and changed DebugEnergyStatus to print energy in Kelvin
- Added example 'UmbrellaSampling'
- Added example 'minimization of MIL-53 with water'
- Added pdf of the RASPA Molecular Simulation article
- Added averages to SampleProjectedLengthsDistributionFunction()
- Added SampleCOMDensityProfile3DVTKGrid to output the center-of-mass of molecule
- Added pdf 'On the Inner workings of Monte Carlo codes'
- Initial Release RASPA-2.0