Examples

Examples

Examples are found in ~/examples. They allow to try out Iphigenie and get familiar with the input and output handling.

examples/
├── MM-MD
│   └── PURE_WATER : water boxes with varying atom counts
│       └── TIP3P
│           ├── TIP3P_11431
│           ├── TIP3P_2133 : contains examples for NpT, NVT, NVE ensembles
│           └── TIP3P_33327
├── PMM-MD
│   └── PURE_WATER
│       └── TL4P
│           └── TL4P_1500
├── QMMM-MD
│   ├── hybriddimer_TL4P : DFT/TL4P hybrid water dimer
│   ├── H2O_in_TL4P      : one DFT water in 1499 TL4P water models
│   └── ALDI_TL4P        : Alanine dipeptide in 3898 TL4P water models
├── GEOOPT : geometry optimization
│   └── TIP3P_DIMER
├── EXT_DYN
├── HESSIAN
├── RF-MD
└── SST-MD

Note on QMMM examples: The needed pseudopotential files can be downloaded from
http://cpmd.org/. Currently the following pseudopotential files
are needed from pseudo_extlib.tar.gz:
H_MT_BLYP.psp, H_MT_BP.psp, O_MT_BP.psp, O_SPRIK_BLYP.psp, P_MT_BLYP.psp, N_MT_BLYP.psp.
Set your $PP_LIBRARY_PATH environment variable to the folder containing these files.