Re: [gmx-users] Changing the pH

Hi Tanos, Perhaps you should try one of the available constant-pH MD methods. Here is a quick explanation of what they do and who is involved in their development right now: http://www.gromacs.org/Documentation/How-tos/Constant_pH_Simulation My opinion regarding this subject may be a little biase

Re: [gmx-users] Changing the pH

Tanos Celmar Costa Franca wrote: Dear GROMACS users, Does someone now how to procede to change the pH of a MD simulation from the physiologic one (7.4) to 6.5 ? Classical MD simulations do not currently allow for dynamic proton exchange. The best you can do at the moment is use pdb2gmx t

[gmx-users] Changing the pH

Dear GROMACS users, Does someone now how to procede to change the pH of a MD simulation from the physiologic one (7.4) to 6.5 ? Tanos Celmar Costa Franca - D.Sc Coordenador do Programa de Pos-graduacão em Química Secão de Engenharia Química - SE/5 Instituto Militar de Engenharia - IME Rio de