[gmx-users] Error in atom type

Mark Abraham Mark.Abraham at anu.edu.au
Thu Jan 5 02:10:47 CET 2012

On 5/01/2012 12:07 PM, anu raj wrote:
> Dear users,
> Force field: 53a6
> water model: spcTermini : NH3+ and COO-
> After the command:pdb2gmx -f ${MOL}.pdb -o ${MOL}.gro -p ${MOL}.top -ter -merge -ignh
> I have the following error:
> Fatal error:
> Fatal error:
> Atom LPG1 in residue CYS 143 was not found in rtp entry CYSH with 8 atoms
> while sorting atoms.
> What is the appropriate atom type corresponding to LPG1 and LPG2 for cysteine?

Are they even atoms? What are they doing in a cysteine?

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