[gmx-developers] CHARMM FF

[Mark Abraham]

Roland Schulz wrote:
> Hi,
> 
> there seems to be something wrong with the sorting and identification of 
> hydrogens in pdb2gmx when using CHARMM FF.
> 
> It does not identify the hydrogen atoms correctly if they are already 
> present, even if the names all match.
> 
> To reproduce: Generate pdb with hydrogens using pdb2gmx. Then use this 
> pdb as input of pdb2gmx again.
> 
> Result e.g.:
> Atom H in residue VAL 2 not found in rtp entry with 16 atoms
> 
> This does not happen with GROMOS or OPLS FF.

Sure. AFAIK nobody has written a functional ffcharmm.hdb file, so 
generation will not work. If someone has a need for one, they can write 
one. I'll be happy to include it in my GROMACS-CHARMM package.

Mark