GROMACS modification: Yes/No
Here post your question
Can I follow following link to calculate gmx_MMPBSA for charmm force field?
I follow the following command but got a positive free energy? As far as my experience this is totally wrong. What may be the error/reason?
gmx_MMPBSA -O -i mmpbsa.in -cs com.tpr -ci index.ndx -cg 1 13 -ct com_traj.xtc -cp topol.top
Your help is highly appreciated!