tinker-hp

Version:: 20230803
Category:: chem
Cluster:: Loki

Author / Distributor

Description

Tinker-HP is a CPUs and GPUs based, multi-precision, MPI massively parallel package dedicated to long polarizable molecular dynamics simulations and to polarizable QM/MM.

Documentation

Official Documentation: https://tinker-hp.org/wp-content/uploads/2022/10/Readme_v1.2-3.pdf

Examples/Usage

List available modules:
```
$ module avail tinker-hp
```

Load the tinker-hp module:

$ module load chem/Tinker-HP/20230803-gomkl-2023a

Check the loaded modules:
```
$ module list
```

Unload the tinker-hp module:

$ module unload chem/Tinker-HP/20230803-gomkl-2023a

Installation

Source code is obtained from Tinker-hp