[gmx-users] grompp error

jahanshah ashkani ashkani_2003 at yahoo.com
Tue Nov 6 21:22:16 CET 2007

Dear users,
I have got the following error when I run grompp:
Fatal error:
There were 2 errors in input file(s)
I would be glad if you help me.
Thank you very much.

Jahanshah Ashkani,
PhD student of Biotechnology & Genetics,
University of the Western Cape,
Biotechnology Department,
Private Bag X17,
7735 Bellville,
Cape Town,
South Africa
jashkani at mail.biotech.uwc.ac.za

----- Original Message ----
From: Florian Haberl <Florian.Haberl at chemie.uni-erlangen.de>
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Sent: Tuesday, November 6, 2007 7:46:26 PM
Subject: Re: [gmx-users] How can I add hydrogen?


On Tuesday, 6. November 2007 18:13, Eudes Fileti wrote:
> Dear gmx users
> I run a simulation of the liquid of acetonitrila (OPLS-UA) and I
> need of the configurations with explicit hydrogen atoms.
> Somebody could help me add the H atoms to configurations?
> eef


protonate -h



 Florian Haberl                        
 Universitaet Erlangen/ Nuernberg
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 D-91052 Erlangen
 Telephone:      +49(0) − 9131 − 85 26573
 Mailto: florian.haberl AT chemie.uni-erlangen.de
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