[gmx-users] MD at different pH

Nikhil Maroli scinikhil at gmail.com
Wed May 3 07:21:20 CEST 2017


Most of the simulations are carried out in neutral pH.

http://www.gromacs.org/Documentation/How-tos/Constant_pH_Simulation
you can refer this paper which for different protonation state.
http://pubs.acs.org/doi/abs/10.1021/ct401042b


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