[gmx-users] Solvent pH

baptista at itqb.unl.pt baptista at itqb.unl.pt
Sat Sep 20 20:33:00 CEST 2003

On Sat, 20 Sep 2003, Aswin Sai Narain wrote:

> Hi all
> How do I fix the pH of a solvent using Gromacs??
> Aswin

You cannot fix the pH of the solution in the same way you fix the
temperature or pressure in a simulation.

For a more lengthy discussion of this issue see


Antonio M. Baptista
Instituto de Tecnologia Quimica e Biologica, Universidade Nova de Lisboa
Av. da Republica, EAN, ITQB II, Piso 6, Apartado 127
2781-901 Oeiras, Portugal
phone: +351-214469619(NEW!)   email: baptista at itqb.unl.pt
fax:   +351-214411277         WWW:   http://www.itqb.unl.pt/~baptista

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