GMIN

https://www-wales.ch.cam.ac.uk/GMIN.doc/
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GMIN is a program for finding global potential energy minima and calculating thermodynamic...
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### Example DISTCON file content

Source: https://www-wales.ch.cam.ac.uk/GMIN.doc/node7.html

Example of atom-atom harmonic distance constraint potential entries.

```text
367 393 2.27 1.01D3
372 385 2.65 1.02D3
```

--------------------------------

### Build standalone dftpb binary

Source: https://www-wales.ch.cam.ac.uk/GMIN.doc/node7.html

Manual steps to build and install the standalone dftpb binary.

```bash
FC=ifort CC=icc cmake -DCMAKE_INSTALL_PREFIX=$HOME/softwarewales/DFTBP/_build -B _build .
```

```bash
cmake --build $HOME/softwarewales/DFTBP/_build -- -j
```

```bash
cmake --install $HOME/softwarewales/DFTBP/_build
```

--------------------------------

### Atomgroups File Format Example

Source: https://www-wales.ch.cam.ac.uk/GMIN.doc/node7.html

Example of an atomgroups file containing two groups, OME and CH2OH.

```text
GROUP OME 6 5 4 1.0 0.8 
1 
2 
3 
4 
GROUP CH2OH 23 25 4 1.0 0.8 
26 
27 
28 
29
```

--------------------------------

### ZSYM File for H2

Source: https://www-wales.ch.cam.ac.uk/GMIN.doc/node7.html

Example content for the ZSYM file required when using ORCA with GMIN.

```text
H H
```

--------------------------------

### GLJ Potential Specification Example

Source: https://www-wales.ch.cam.ac.uk/GMIN.doc/node7.html

Example of specifying a 13-atom cluster with three different species using the GLJ keyword.

```text
GLJ 6 4 3 1.0 1.1 1.2 1.2 1.3 1.4 1.0 1.5 1.6 1.7 1.8 1.9
```

--------------------------------

### Configure Intel build for DFTBP

Source: https://www-wales.ch.cam.ac.uk/GMIN.doc/node7.html

Load Intel modules and configure the build with the appropriate compiler environment variables.

```bash
cmake/3.23.2 idb/latest icc/64/2022/0/1 tbb/64/2022/0/1 oneapi-compiler-rt/64/2022/0/1 mkl/64/2022/0/0
```

```bash
FC=ifort CC=icc CXX=icc cmake ~/softwarewales/GMIN/source/ -DWITH_DFTBP=yes
```

```bash
make
```

--------------------------------

### Configure XTBGMIN build with Intel compilers

Source: https://www-wales.ch.cam.ac.uk/GMIN.doc/node7.html

Specify the compiler environment variables and run cmake to configure the build with XTBAPI enabled.

```bash
FC=ifort CC=icc CXX=icc cmake ~/softwarewales/GMIN/source/ -DWITH_XTBAPI=yes
```

--------------------------------

### Load Intel modules for XTBGMIN build

Source: https://www-wales.ch.cam.ac.uk/GMIN.doc/node7.html

Load the required Intel modules before building XTBGMIN.

```bash
cmake/3.23.2 tbb/64/2022/0/1 icc/64/2022/0/1 gcc/12.2.0 idb/latest oneapi-compiler-rt/64/2022/0/1 mkl/64/2022/0/0
```

--------------------------------

### ORCA Template for H2 DFT Calculation

Source: https://www-wales.ch.cam.ac.uk/GMIN.doc/node7.html

Example content for the ORCA.template file to perform a DFT calculation for H2.

```text
! B3LYP ENGRAD def2-TZVP
```
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