AmberTools sqm

modified version of AmberTools sqm.

modifications

• add option to dump msgpack

installation

• conda

  conda install sqm -c mordred-descriptor

• download from github release

• from source

  # apt install cmake gfortran gcc  # ubuntu
  git clone https://github.com/mordred-descriptor/sqm.git
  
  mkdir build
  cd build
  
  cmake -DCMAKE_BUILD_TYPE=Release ..
  
  cmake --build .
  ctest
  cmake --build . --target install

use dftb

git clone https://github.com/mordred-descriptor/sqm.git
export AMBERHOME=$PWD/sqm

or download parameters from http://www.dftb.org/