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. Shermo: Calculating various thermodynamic properties and partition function of molecules in gas phase
  4. concvar: A computer program for simulation of concentration variation of complex chemical reactions
  5. Sobtop: A tool of generating forcefield parameters and GROMACS topology file
  6. OfakeG: Generating fake Gaussian output file based on ORCA output file, so that GaussView can visualize ORCA result
  7. sobMECP: Searching minimum energy crossing point (MECP) based on Gaussian
  8. Hess2freq: Loading Hessian matrix from .fch file and then computing harmonic frequencies
  9. optDFTw: Tuning ω parameter of long range corrected functional
  10. genmixmem: A tool to flexibly generate bilayer membrane consisted of various type of molecules
  11. Saint: A simple DFT and ab-initio program
  12. gau_xtb: An interface code for combined use of Gaussian and Grimme's xtb programs
  13. gau_orca: An interface code for combined use of Gaussian and ORCA programs
  14. dimerscan: A utility for facilitating calculation and study of variation curve of SAPT components with respect to change of interval between two monomers
  15. simpIOp940: Simplifying output file of CIS/TDDFT task of Gaussian when IOp(9/40=x) is employed
  16. adddiffuse: Adding diffuse functions for basis set by means of even-tempered manner
  17. optflag/setcharge: Facilitating setting up optimization flag and MM charges in Gaussian input file
  18. enecalc: Automatic extracting single point energies from Gaussian task and performing customized operations
  19. gsgrid: Analyzing and performing mathematical operations for Gaussian-type cube files
  20. IRCsplit & SCANsplit: Yielding wavefunction file for each point of IRC and Scan tasks of Gaussian
  21. GauIRC2xyz: Converting output file of IRC task of Gaussian to .xyz trajectory file
  22. MOPAC2xyz: Converting output file of optimization task of MOPAC to .xyz trajectory file
  23. GauMD2xyz: Converting trajectory of Gaussian ADMP/BOMD task from .fch/.out/.log file to .xyz trajectory file
  24. itp2rtp: Converting .itp file produced by the PRODRG on-line tool to .rtp file
  25. vodaconv: Converting format of volumetric data
  26. ddtdp: Converting point distribution generated by g_anaeig of GROMACS into probability distribution for making free energy maps
  27. grostat: An analysis and statisical tool for .gro file of GROMACS
  28. ba2r: Interconverting atomic/residue B-factor/RMSF