[gmx-users] HES not recognize by pdb2gmx

[David]

On Tue, 2003-07-15 at 21:46, Marc A Ceruso wrote:
> Hi-
> try this sed line on your pdb file:
> 
> sed 's/HSE/HIS/g/ infile.pdb > outfile.pdb
> and then pdb2gmx -f outfile.pdb
But it is probably something with a modified sidechain isn't it? Or is
it just HISE (with N-epsilon protonated)?
In that case the trick above will work

> 
> 
> 
> ----- 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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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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