• 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