[gmx-users] HES not recognize by pdb2gmx

Marc A Ceruso mceruso at physbio.mssm.edu
Tue Jul 15 21:44:00 CEST 2003

try this sed line on your pdb file:

sed 's/HSE/HIS/g/ infile.pdb > outfile.pdb
and then pdb2gmx -f outfile.pdb

----- Original Message ----- 
From: "vuissoz jean-marc" <vuissozjm at bluewin.ch>
To: <gmx-users at gromacs.org>
Sent: Tuesday, July 15, 2003 3:41 PM
Subject: [gmx-users] HES not recognize by pdb2gmx

> hello,
> I have many files with the histidine residues named HSE instead of HIS
> but it's not recognize by pdb2gmx (Fatal error: Residue 'HSE' not found 
> in residue topology database)
> is there any way to handle this ?
> (something like an alias ?)
> best thanks
> vuissoz jean-marc
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