Sample Application Input Files

Owned by Eroma Abeysinghe
Last updated: May 19, 2022 by Sudhakar Pamidighantam
All the input files for applications in SEAGrid are available in https://iu.box.com/s/9ztdby709kso8siachz16svn2y511nn7
Folder by the application name exists with input files.
For your ease of use, few are existing here.
  1. PEARC18 Tutorial Input Files: Gaussian-Files
  2. Gaussian Application Input Files
    1. Input File 1: neopentanediol.inp
    2. Input File 2: isopentane14diol.inp
    3. Input File 3: isopentane13diol.inp
    4. Input File 4: isopentane12diol.inp
    5. Input File 5: npentane15diol.inp
    6. Input File 6: npentane14diol.inp
    7. Input File 7: npentane13diol.inp
    8. Input File 8: npentane12diol.inp
    9. Input File 9: Gaussian.com
    10. Input File 10 : caco3wat2.com
    11. Input File 11: si3s3h3.com
    12. Input File 12: ptc2h3.com
    13. Input File 13: pxylene.com
    14. Input File 14: ch5n2o.com
  3. Lammps Application Input Files
    1. Friction Simulation File: in.friction

  4. Amber_Sander Application Input File
    1. Input Files 1:
      1. Heat Restart File: 02_Heat.rst
      2. Production Control File: 03_Prod.in
      3. Parameter Topology File: prmtop

  5. Gamess Input Files
    1. Input File 1: exam02.inp
    2. Input File 2: exam08.inp

  6. NWChem Input Files
    1. Input File 1: water.nw

  7. PSI4
    1. Input File 1: psimrcc-ccsd_t-1_input.dat

  8. Molcas
    1. Input File1: molcasTest20.input

  9. QChem
    1. Input File 1: DFT_benzene.in

  10. Quantum Espresso
    1. Input File 1: Benzene.pw-in
    2.  Al.pz-vbc.UPF

  11. NAMD
    1. Input Files 1:
      1. MD_Instructions_Input: alanin.params
      2. Coordinates-PDB-file: alanin.pdb
      3. Protein-Structure-File: alanin.psf
      4. ff-parameter-file: alanin.namd   

  12. Gromacs
    1. Input Files 1:
      1. pdb1y6l-EM-vacuum.gro
      2. pdb1y6l-EM-vacuum.gro.tpr