[gmx-users] MD at different pH

Anu George g_anu at blr.amrita.edu
Wed May 3 06:22:00 CEST 2017

Dear Gromacs users,
I am working on a tetramer(human beta-2 tryptase) protein which exist as an active monomer at an acidic pH of about 6..If I have to do a molecular dynamic simulation of the monomer with a small molecule,  should the simulation be carried out  at this pH ? what are the steps I should follow? 
Thanks and regards
Anu George

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