Why don't you read the papers associated with the link everyone keeps sending you!!! Stop it with the autistic behavior.
http://www.gromacs.org/Documentation/How-tos/Constant_pH_Simulation Here is the main paper regarding the CpH-MD method I'm currently using: http://jcp.aip.org/resource/1/jcpsa6/v117/i9/p4184_s1 Here's a tip: searching google scholar a little before emailing everyone in the list should prove useful. Cheers, On Wed, Sep 7, 2011 at 11:01 AM, Emanuel Peter <emanuel.pe...@chemie.uni-regensburg.de> wrote: > At first I would like to say that I deeply apologize for > the cave-like things I have said. I again say, that this > was not the field I am deeply involved. > From Gerrit I got a banana. > For this guy, I am a cave-man. > > Thanks, for being such ready for open discussion. > > I did not tell that I do not want to be wrong. > Questions, which are included in my doubts: > > Generalized forces and averages for H+ interchange ? > Comparison with titration experiments ? > Is there any experimental evidence for the rates of > interchange ? > Are simulation-times or the periods of interchange at > any time realistic? > Are equilibria sampled well, with such interchanges, > or are there jumps in free energy by this interchange ? > Why is there no free H+ ? > > Thanks for your kind and very constructive criticisms. > > I would appreciate, if this so-called discussion will > find an end. > I am deeply depressed about such comments and > I will not take part in any users-discussion in the future. > It makes no sense, because talking like this expresses > the way on how science is done today. Repelling that > person, who does not walk the common way. > And: > > Maybe I have lived in a cave, but someone like you, who answers in > such a way, IS A CAVEMAN ! > >>>> João Henriques<joao.henriques.32...@gmail.com> 07.09.11 11.30 Uhr >>> > There is no problem in being wrong. The problem is that he wants to be > wrong. At least 4 different researchers gave constructive input and > this subject keeps hitting the same key. I've always been told that > worse than not knowing, is not wanting to know. > > Still, I apologize for my outburst. > > Best regards, > > On Wed, Sep 7, 2011 at 1:54 AM, Mark Abraham <mark.abra...@anu.edu.au> > wrote: >> On 7/09/2011 3:53 AM, João Henriques wrote: >>> >>> I guess someone has been living in a cave for the past decade or so... >> >> Please keep contributions to the mailing list constructive :-) Everyone's >> been wrong before! >> >> Mark >> -- >> gmx-users mailing list gmx-users@gromacs.org >> http://lists.gromacs.org/mailman/listinfo/gmx-users >> Please search the archive at >> http://www.gromacs.org/Support/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 >> > > > > -- > João Henriques > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/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 > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/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 > -- João Henriques -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/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