Sample Application Input Files

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.

PEARC18 Tutorial Input Files: Gaussian-Files
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
Lammps Application Input Files
1. Friction Simulation File: in.friction
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
Gamess Input Files
1. Input File 1: exam02.inp
2. Input File 2: exam08.inp
NWChem Input Files
1. Input File 1: water.nw
PSI4
1. Input File 1: psimrcc-ccsd_t-1_input.dat
Molcas
1. Input File1: molcasTest20.input
QChem
1. Input File 1: DFT_benzene.in
Quantum Espresso
1. Input File 1: Benzene.pw-in
2. Al.pz-vbc.UPF
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
Gromacs
1. Input Files 1:
  1. pdb1y6l-EM-vacuum.gro
  2. pdb1y6l-EM-vacuum.gro.tpr

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