Re: [gmx-users] constant protonation state MD

quests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- Antonio M. Baptista Instituto de Tecnologia Quimica e Biologica, Universidade Nova de Lisboa Av. da Republica - EAN, 2780-157 Oeiras

Re: [gmx-users] Dihedral angle PCA

-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- Antonio M. Baptista Instituto de Tecnologia Quimica e Biologica, Universidade Nova de Lisboa Av. da Republica - EAN, 2780-157 Oeiras, Portugal phone: +351-214469619 email: bapti...@itqb.unl.pt fax: +351

Re: [gmx-users] Reference structure for PCA.

pport/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- Antonio M. Baptista Instituto de Tecnologia Quimi

Re: [gmx-users] a question about ensemble

27 70569 Stuttgart EMail: domm...@icp.uni-stuttgart.de Homepage: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert Tel.: +49 - (0)711 - 68563613 Fax.: +49 - (0)711 - 68563658 -- Antonio M. Baptista Instituto de Tecnologia Quimica e Biologica, Universidade Nova de Lisboa Av. da Republica - EAN

Re: [gmx-users] how to know the pH of a solution

with 200 hexanoic acid molecules and fill full of water. Please let me know how can I do to know and change the pH of this solution? Thank you very much. Cheers,   Nguyen Van Cuong PhD student - Curtin University of Technology Mobile: (+61) 452213981   -- Antonio M. Baptista Instituto de

Re: Antw: Re: Re: Antw: Re: Re: [gmx-users] constant PH simulations

le differences between some of the constant-pH MD methods currently in use (Gerrit was mostly commenting on one particular type of "continuous" method). Best, Antonio -- Antonio M. Baptista Instituto de Tecnologia Quimica e Biologica, Universidade Nova de Lisboa Av. da Republica - EAN

Re: [gmx-users] free energy landscape question

ttp://www.gromacs.org/mailing_lists/users.php -- Antonio M. Baptista Instituto de Tecnologia Quimica e Biologica, Universidade Nova de Lisboa Av. da Republica - EAN 2780-157 Oeiras, Portugal phone: +351-214469619 email: bapti...@itqb.unl.pt fax: +351-214411277

Re: [gmx-users] Re: Question about Berendsen thermostat and

Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php -- Antonio M. Baptista Instituto de Tecnologia Quimica e Biologica, Universidade Nova de Lisboa Av. da Republica - EAN, Apartado 127 2780-157 Oeiras, Portugal phone: +35

Re: [gmx-users] Principal Component Analysis

Read http://www.gromacs.org/mailing_lists/users.php -- Antonio M. Baptista Instituto de Tecnologia Quimica e Biologica, Universidade Nova de Lisboa Av. da Republica, EAN, ITQB II, Apartado 127 2781-901 Oeiras, Portugal phone: +351-214469619 email: [EMAIL PROTECTED] fax: +351-214411277 W

Re: [gmx-users] Re: gromacs and pH description!

h to include protonation effects. Antonio -- Antonio M. Baptista Instituto de Tecnologia Quimica e Biologica, Universidade Nova de Lisboa Av. da Republica, EAN, ITQB II, Apartado 127 2781-901 Oeiras, Portugal phone: +351-214469619 email: [EMAIL PROTECTED] fax: +351-214411277 WWW:

Re: [gmx-users] simulation at particular pH

Dear Luisa, These previous messages in gmx-users may be useful: http://www.gromacs.org/pipermail/gmx-users/2003-August/006685.html http://www.gromacs.org/pipermail/gmx-users/2003-April/005296.html Regards, Antonio -- Antonio M. Baptista Instituto de Tecnologia Quimica e Biologica

Re: [gmx-users] Re: Counterions: influence on protein dynamics.

scribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php -- Tsjerk A. Wassenaar, M.Sc. Groningen Biomolecular Sciences and Biotechnology Institute (GBB) Dept. of Biophysical Chemistry Universit