[gmx-users] CNT Potassium doping with GROMACS
georgea at ece.ubc.ca
Sat May 12 02:15:28 CEST 2007
I want to make a simulation of CNT in an environment of potassium
atoms to see how they will be adsorbed on the CNT surface (this is a way
of doping carbon nanotubes). I built a .pdb file with a CNT and some
potassium atoms with random coordinates around the nanotube. When I run
x2top to have my topology file, I get the error:"No forcefield type for
atom K with 0 bond". The problem is that the atoms of potassium should
indeed be not bonded to anything at the beginning of the simulation.
Does anybody have a way to describe such a system and avoid this error?
Thank you very much in advance,
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