Re: [gmx-users] CNT Potassium doping with GROMACS

George Abadir wrote: Hi, 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 nanotu

Re: [gmx-users] CNT Potassium doping with GROMACS

Another point: is it possible to use pdb2gmx to do the job instead of x2top? I tried and used the GROMOS96 43b1 vacuum force field (since the doping by potassium is in vacuum), but i got the error"Residue 'CNT' not found in residue topolgy database'. I went to the 'ffg43b1.rtp' file in the /sha

[gmx-users] CNT Potassium doping with GROMACS

Hi, 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