# SITS version of PLUMED-2.5.1

**Repository Path**: hanxvtheone/plumed2.5.1-SITS

## Basic Information

- **Project Name**: SITS version of PLUMED-2.5.1
- **Description**: Modified version of plumed-2.5.1. 
People can use this version to perform QM/MM SITS simulation combined with a modified version of SANDER.
- **Primary Language**: C++
- **License**: LGPL-3.0
- **Default Branch**: master
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 0
- **Forks**: 0
- **Created**: 2022-01-11
- **Last Updated**: 2022-05-19

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

# SITS version of PLUMED-2.5.1

#### Description
Modified version of plumed-2.5.1. 
People can use this version to perform QM/MM SITS simulation combined with a modified version of SANDER in AMBER18 package.

#### Software Architecture
Several files are modified based on plumed-2.5.1.
The main purpose is to pass QM part and QM-MM part energy and force to plumed from MD engine (a modified version of SANDER only).
SITS module is modified based on Yi Issac Yang's ITS code. 

#### Installation

1.  Download plumed-2.5.1 from https://github.com/plumed/plumed2/releases/tag/v2.5.1
2.  Replace the original files with files in this project.
3.  Install plumed-2.5.1.
4.  Install corresponding version of AMBER18. Please follow the instruction in website https://gitee.com/hanxvtheone/AMBER18-SITS 

#### Instructions

In folder named "_example_" we show the simulation details of an intra-molecular Diels-Alder reaction. If you install all software correctly, you can repeat the simulation by commond
> sander.MPI -np 4 -ng 4 -groupfile groupfile

to run the MetaSITS simulation with 4 parallel trajectories.
If you are in trouble with MPI, you can also run the simulation with one trajectory by deleting flag MULTIPLE_WALKERS and WALKERS_MPI in file _plumed.dat_.