[gmx-users] atom type OXT

Mark.Abraham at anu.edu.au Subject: Re: [gmx-users] atom type OXT To: Discussion list for GROMACS users gmx-users at gromacs.org Message-ID: 4E66137D.9040103 at anu.edu.au Content-Type: text/plain; charset=ISO-8859-1; format=flowed On 6/09/2011 11:39 AM, Sweta Iyer wrote: Hi all, I have been

Re: [gmx-users] atom type OXT

On 6/09/2011 11:39 AM, Sweta Iyer wrote: Hi all, I have been trying to pdbgmx my protein to obtain the gro and top files as follows: pdb2gmx -f ${MOL}.pdb -o ${MOL}.gro -p ${MOL}.top -ter -ignh However, I get an error message that states: Atom OXT in residue SER 29 was not found in rtp

[gmx-users] atom type OXT

Hi all, I have been trying to pdbgmx my protein to obtain the gro and top files as follows: pdb2gmx -f ${MOL}.pdb -o ${MOL}.gro -p ${MOL}.top -ter -ignh However, I get an error message that states: Atom OXT in residue SER 29 was not found in rtp entry SER with 8 atoms while sorting atoms I