This issue was discussed many times here, so a good way to start is by searching the mailing list. There is also a FAQ entry on this:
http://www.gromacs.org/Documentation/How-tos/Constant_pH_Simulation
Best, Antonio On Tue, 29 Nov 2011, cuong nguyen wrote:
Dear, I have made a 10x10x10 box 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 Tecnologia Quimica e Biologica, Universidade Nova de Lisboa Av. da Republica - EAN, 2780-157 Oeiras, Portugal phone: +351-214469619 email: [email protected] fax: +351-214411277 WWW: http://www.itqb.unl.pt/~baptista --------------------------------------------------------------------------
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