[gmx-users] How to assign charge group codes to atoms of new residue -Regd

[Mark Abraham]

On 9/02/2012 6:05 AM, ramesh cheerla wrote:
> Dear Gromacs users,
>
>                             As i am planning to use  Gromacs  for 
> simulations of my system consisting of  CH3-CH2-O, and as the 
> CH3-CH2-O residue  parameters are not available by default in  
> charmm27.ff, so i am trying to add the parmeters of this residue to 
> charmm27.ff,but struck where i am not sure how to assign charge group 
> codes which will be denoting the charge group numbers for the atoms of 
> this residue in .rtp file.Is there any procedure that has to be 
> followed to assign particular values as  charge group codes.

One atom per charge group. There's discussion of this issue in the 
mailing list archives.

Mark