For research purposes
Gromacs trajectories can be used.
Contact me on-
Email:- [email protected]

You can use following commands-

1. Environment creation

sudo apt install openmpi-bin libopenmpi-dev openssh-client
sudo apt-get install python
sudo apt-get install python3-pip
sudo apt-get upgrade
sudo apt-get update

2. Installation of miniconda

curl -O https://repo.anaconda.com/miniconda/M...
chmod +x Miniconda3-latest-Linux-x86_64.sh
./Miniconda3-latest-Linux-x86_64.sh

3. Installing gmx_mmpbsa

conda update conda
conda create -n gmxMMPBSA python=3.9 -y -q
conda activate gmxMMPBSA
conda install -c conda-forge mpi4py=3.1.3 ambertools=21.12 compilers -y -q
python -m pip install git+https://github.com/Valdes-Tresanco-MS...
python -m pip install pyqt5
python -m pip install gmx_MMPBSA

4. Testing the gmx_mmpbsa

gmx_MMPBSA_test

5. Running the gmx_mmpbsa

gmx_MMPBSA -O -i mmpbsa.in -cs md_0_1.tpr -ci index.ndx -cg 1 13 -ct md_0_1_noPBC.xtc -cp topol.top