[gmx-users] error in implicit MD

[Vishwambhar Bhandare]

Dear gromacs user,

I am trying implicit simulation on my system.
I am getting the error during equilibration as,
"Can't do GB electrostatics; the implicit_genborn_params section of the
forcefield is missing parameters for 19 atomtypes or they might be
negative".

The Version I am using is 4.5.4

If I use the latest version of gromacs 2016.4,
i get error as copied below,

ERROR 1 [file em.mdp]:
  With Verlet lists only full pbc or pbc=xy with walls is supported

my mdp file is enclosed for reference.


-- 
Dr. Vishwambhar Vishnu Bhandare
Post Doctoral Fellow
Department of Biosciences and Bioengineering
Indian Institute of Technology
Bombay-400076