Getting error on running Calculation of polar solvation energy

User discussions
1

GROMACS version: 5.1
GROMACS modification: No

I installed g_mmpbsa based on the instruction (g_mmpbsa) and on the first step of calculation polar solvation energy facing the error: core dumped!

this is the command on run:

g_mmpbsa -f md.xtc -s md.tpr -n ndx.ndx -i polar.mdp -nomme -pbsa -decomp

and the error is:

Oops! You’re trying to perform an ‘mg-para’ (parallel) calculation with a version of APBS that wasn’t compiled with MPI!

what I have to do with this?
in advance thanks for your help and comments.

2

It looks like the error is more related to g_mmpbsa than GROMACS. I think you would probably get better (and quicker) help if you contact the developer directly.