# SITS version of SANDER in AMBER18

**Repository Path**: hanxvtheone/AMBER18-SITS

## Basic Information

- **Project Name**: SITS version of SANDER in AMBER18
- **Description**: Modified version of SANDER in AMBER 18 for semi-empirical QM/MM (DFTB, PM3, PM6, etc) SITS simulation. Need to combine with a modified version of PLUMED2 plug-in.
- **Primary Language**: FORTRAN
- **License**: GPL-3.0
- **Default Branch**: master
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 1
- **Forks**: 0
- **Created**: 2022-01-11
- **Last Updated**: 2022-05-19

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

# SITS version of SANDER in AMBER18

#### Description
Modified version of SANDER in AMBER 18 for semi-empirical QM/MM (DFTB, PM3, PM6, etc) SITS simulation. Need to combine with a modified version of PLUMED2 plug-in.

#### Software Architecture
Because there is only download link of AMBER20 in official website, two complete folders in AMBER18 with some modified files are offered (two interface files _Plumed.c_ and _Plumed.h_ are copied from AMBER20).
The main purpose is to obtain energies and forces of QM part and QM-MM part, and pass these variables to PLUMED2.

#### Installation

1.  Install PLUMED2.5.1-SITS following instruction in https://gitee.com/hanxvtheone/plumed2.5.1-SITS
1.  Download AmberTools21 from official website http://ambermd.org/
2.  Download code in this project.
2.  Delete original folders "_sander_" and "_sqm_" and replace with folders in this project. 
3.  Replace files in folder "_include_" with files in this project.
5.  Install AMBER20 and be sure that the third part software plumed is detected. For more details please refer to official instruction.

#### Instructions

The SITS method can apply to QM-MM simulation only. Typically the QM part is solute and the MM part is solvent.
The usage of this version of SANDER is the same as AMBER18. Please refer to official manual.
The setup of SITS method is in PLUMED2 input file, please refer to https://gitee.com/hanxvtheone/plumed2.5.1-SITS