[gmx-users] charge of aminoacids in an special pH

Atila Petrosian atila.petrosian at gmail.com
Tue Jun 28 09:18:10 CEST 2016


Dear Gromacs users,

I want to study MD simulation of my protein in an special pH (2).

I want to investigate partially unfolding in this protein.

How to set charge of aminoacids in pdb file, prior to start MD?

Any help will highly appreciated.

Best


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