YouTube Link:
gmx_MMPBSA -O -i mmpbsa.in -cs md_0_100.tpr -ct md_0_100_fit.xtc -ci index.ndx -cg 1 13 -cp topol.top -o FINAL_RESULTS_MMPBSA.dat -eo FINAL_RESULTS_MMPBSA.csv
gmx_MMPBSA_ana -f _GMXMMPBSA_info
name:
channels:
- conda-forge
- defaults
dependencies:
- python=3.9
- ambertools<=23.3
- mpi4py<=3.1.5
- gromacs<=2023.4
- git
- pip
- pip:
- pyqt5<=6.6.1
- gmx-mmpbsa
- pandas==1.2.2
- seaborn<0.12
- scipy>=1.6.1
- matplotlib==3.5.2
- tqdm
conda env create -n gmxMMPBSA --file env.yml