Dear Florian,<br>The tool "protonate" also works for the OPLS force field or only for GMX?<br>I tried and I did not obtain sucess!<br>Bests<br>eef<br><br><div class="gmail_quote"><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
To: <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>Message-ID:<br> <<a href="mailto:65e289a20711060913l77e93935x8b31dc954710e6b8@mail.gmail.com">65e289a20711060913l77e93935x8b31dc954710e6b8@mail.gmail.com
</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>Dear gmx users<br>I run a simulation of the liquid of acetonitrila (OPLS-UA) and I<br>need of the configurations with explicit hydrogen atoms.<br>
Somebody could help me add the H atoms to configurations?<br>eef<br><br>--<br>_______________________________________<br>Eudes Eterno Fileti<br>Centro de Ciência Naturais e Humanas<br>Universidade Federal do ABC<br>Rua Catequese, 242 - 3º Andar
<br>09090-400 Santo André - SP Brasil<br>Tel: +55 11 4437-1600 ramal 408<br>skype: eefileti<br><a href="http://cromo.ufabc.edu.br/%7Efileti/" target="_blank">http://cromo.ufabc.edu.br/~fileti/</a><br>From: Florian Haberl <
<a href="mailto:Florian.Haberl@chemie.uni-erlangen.de">Florian.Haberl@chemie.uni-erlangen.de</a>><br>Subject: Re: [gmx-users] How can I add hydrogen?<br>To: Discussion list for GROMACS users <<a href="mailto:gmx-users@gromacs.org">
gmx-users@gromacs.org</a>><br>Message-ID: <<a href="mailto:200711061846.26926.Florian.Haberl@chemie.uni-erlangen.de">200711061846.26926.Florian.Haberl@chemie.uni-erlangen.de</a>><br>Content-Type: text/plain; charset="utf-8"
<br><br>Hi,<br><br><br>On Tuesday, 6. November 2007 18:13, Eudes Fileti wrote:<br>> Dear gmx users<br>> I run a simulation of the liquid of acetonitrila (OPLS-UA) and I<br>> need of the configurations with explicit hydrogen atoms.
<br>> Somebody could help me add the H atoms to configurations?<br>> eef<br><br><br>try<br><br>protonate -h<br><br><br><br>Greetings,<br><br>Florian<br><br>--<br>-------------------------------------------------------------------------------
<br> Florian Haberl<br> Computer-Chemie-Centrum<br> Universitaet Erlangen/ Nuernberg<br> Naegelsbachstr 25<br> D-91052 Erlangen<br> Telephone: +49(0) âˆ' 9131 âˆ' 85 26573<br> Mailto: florian.haberl AT <a href="http://chemie.uni-erlangen.de" target="_blank">
chemie.uni-erlangen.de</a><br>-------------------------------------------------------------------------------<br><br><br></blockquote></div><br>-- <br>_______________________________________<br>Eudes Eterno Fileti<br>Centro de Ciência Naturais e Humanas
<br>Universidade Federal do ABC<br>Rua Catequese, 242 - 3º Andar<br>09090-400 Santo André - SP Brasil<br>Tel: +55 11 4437-1600 ramal 408<br>skype: eefileti<br><a href="http://cromo.ufabc.edu.br/~fileti/">http://cromo.ufabc.edu.br/~fileti/
</a>