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: [email protected] > Message-ID: > <[EMAIL PROTECTED]> > Content-Type: text/plain; charset="iso-8859-1" > > 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 <[EMAIL PROTECTED]> > Subject: Re: [gmx-users] How can I add hydrogen? > To: Discussion list for GROMACS users <[email protected]> > Message-ID: <[EMAIL PROTECTED]> > 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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