[gmx-users] CNT Potassium doping with GROMACS

[George Abadir]

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 /share/top folder and defined it as '[CNT]
                                                                       
                                                                        
                                    [atoms]
                                                                         
                                                                        
                                          C       C     0    0'
but still get the same error.
Your help is much appreciated,
Thank you in advance,
George

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 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,
> Regards,
> George
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