I am trying to calculate GBEnr for unperturbed and perturbed systems. I used SCALAR command to change the charge of the atom. However, for different atoms I get the same GBEnr value, so I assume I am missing something in the process. I was trying to calculate the energy with perturbed charge for P and O1P atom in the pdb (+0.20 charge).

I would appreciate the help.


Attached Images
gb_elec_solv.txt (1.61 KB, 242 downloads)
setup.psf.txt (19.08 KB, 746 downloads)
setup.pdb.txt (5.24 KB, 250 downloads)
Last edited by pmj; 02/19/19 04:52 PM.