[gmx-users] atom type OXT

2011-09-05 Thread Sweta Iyer
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 f

[gmx-users] atom type OXT

2011-09-09 Thread chris . neale
06 Sep 2011 22:35:09 +1000 From: Mark Abraham Subject: Re: [gmx-users] atom type OXT To: Discussion list for GROMACS users 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 tryin

Re: [gmx-users] atom type OXT

2011-09-06 Thread Mark Abraham
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 entr