[gmx-users] Re: gmx-users Digest, Vol 43, Issue 21

Eudes Fileti fileti at ufabc.edu.br
Tue Nov 6 23:23:59 CET 2007


Dear Florian,
The tool "protonate" also works for the OPLS force field or only for GMX?
I tried and I did not obtain sucess!
Bests
eef

To: gmx-users at gromacs.org
> Message-ID:
>        <65e289a20711060913l77e93935x8b31dc954710e6b8 at mail.gmail.com>
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>
> 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
>
> --
> _______________________________________
> Eudes Eterno Fileti
> Centro de Ciência Naturais e Humanas
> Universidade Federal do ABC
> Rua Catequese, 242 - 3º Andar
> 09090-400  Santo André - SP Brasil
> Tel: +55 11 4437-1600 ramal 408
> skype: eefileti
> http://cromo.ufabc.edu.br/~fileti/ <http://cromo.ufabc.edu.br/%7Efileti/>
> From: Florian Haberl <Florian.Haberl at chemie.uni-erlangen.de>
> Subject: Re: [gmx-users] How can I add hydrogen?
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <200711061846.26926.Florian.Haberl at chemie.uni-erlangen.de>
> Content-Type: text/plain;  charset="utf-8"
>
> Hi,
>
>
> 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
>
>
> try
>
> protonate -h
>
>
>
> Greetings,
>
> Florian
>
> --
>
> -------------------------------------------------------------------------------
>  Florian Haberl
>  Computer-Chemie-Centrum
>  Universitaet Erlangen/ Nuernberg
>  Naegelsbachstr 25
>  D-91052 Erlangen
>  Telephone:     +49(0) âˆ' 9131 âˆ' 85 26573
>  Mailto: florian.haberl AT chemie.uni-erlangen.de
>
> -------------------------------------------------------------------------------
>
>
>
-- 
_______________________________________
Eudes Eterno Fileti
Centro de Ciência Naturais e Humanas
Universidade Federal do ABC
Rua Catequese, 242 - 3º Andar
09090-400  Santo André - SP Brasil
Tel: +55 11 4437-1600 ramal 408
skype: eefileti
http://cromo.ufabc.edu.br/~fileti/
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