I am totally new to gromacs and g_mmpbsa software. I am trying to calculate binding free energy of
carbon-nanotube and protein complex. I find CNT PB energy of the system is always nan. However, I
followed all suggestions which were previously discussed like pbc and error in input files, but could not
solve the problem. Most importantly, the CNT atoms dont have any charge which could be a source of
error. I am eagerly waiting for your suggestions regarding this error.
please see the following link for input fileshttps://drive.google.com/open?id=180FKxZjQj4yfrd5BEP3kgxgEB1kIwqnY