Complete list of programs related to computational chemistry developed by Tian Lu

  1. Multiwfn: One of the most powerful and popular wavefunction analysis programs
  2. Molclus: A very easy-to-use program for searching cluster configurations and molecular conformations
  3. OfakeG: Generating fake Gaussian output file based on ORCA output file, so that GaussView can visualize ORCA result
  4. Shermo: Calculating various thermodynamic properties and partition function of molecules in gas phase
  5. sobMECP: Searching minimum energy crossing point (MECP) based on Gaussian
  6. Hess2freq: Loading Hessian matrix from .fch file and then computing harmonic frequencies
  7. optDFTw: Tuning ω parameter of long range corrected functional
  8. genmixmem: A tool to flexibly generate bilayer membrane consisted of various type of molecules
  9. Saint: A simple DFT and ab-initio program
  10. gau_xtb: An interface code for combined use of Gaussian and Grimme's xtb programs
  11. gau_orca: An interface code for combined use of Gaussian and ORCA programs
  12. dimerscan: A utility for facilitating calculation and study of variation curve of SAPT components with respect to change of interval between two monomers
  13. simpIOp940: Simplifying output file of CIS/TDDFT task of Gaussian when IOp(9/40=x) is employed
  14. adddiffuse: Adding diffuse functions for basis set by means of even-tempered manner
  15. optflag/setcharge: Facilitating setting up optimization flag and MM charges in Gaussian input file
  16. enecalc: Automatic extracting single point energies from Gaussian task and performing customized operations
  17. gsgrid: Analyzing and performing mathematical operations for Gaussian-type cube files
  18. IRCsplit & SCANsplit: Yielding wavefunction file for each point of IRC and Scan tasks of Gaussian
  19. GauIRC2xyz: Converting output file of IRC task of Gaussian to .xyz trajectory file
  20. MOPAC2xyz: Converting output file of optimization task of MOPAC to .xyz trajectory file
  21. GauMDconv: Converting ab-initio molecular dynamics trajectory produced by Gaussian to multiple-frame .pdb file
  22. itp2rtp: Converting .itp file produced by the PRODRG on-line tool to .rtp file
  23. vodaconv: Converting format of volumetric data
  24. ddtdp: Converting point distribution generated by g_anaeig of GROMACS into probability distribution for making free energy maps
  25. grostat: An analysis and statisical tool for .gro file of GROMACS
  26. ba2r: Interconverting atomic/residue B-factor/RMSF