Hi,
Use genion -neutral and let gromacs do that hard work.
Regards,
On Thu, Sep 4, 2014 at 9:03 AM, Ambarnil Ghosh ambargrom...@gmail.com
wrote:
Dear users,
My protein is a trimer and I want to run md : on binding of a peptide
(chain-D) to this trimer (chain-ABC).
Therefore, I have
When you bundle up the system run file (.tpr), using gmx grompp, to pass to gmx
genion, it will list in the terminal output the net charge of the entire system.
Additionally, you could simply use the -neutral option and not specify the
number of ions required, the script will work that out for
