mohammad.r0325 at yahoo.com
Tue Mar 8 09:59:18 CET 2016
Thank you Parham
You mean that it is not necessary to do QM/MM simulation?
On Tuesday, March 8, 2016 11:13 AM, Parham Jabbarzadeh (Department of Biomedical Science) <pjabbarzadeh at gmail.com> wrote:
Use this command:
gmx genion -s ions.tpr -o solv_ions.gro -p topol.top -neutral
In this case, you don't need the number of ions.
Parham J. K.
PhD candidate - Lecturer in drug discovery
Faculty of Medicine and Health SciencesUniversity Putra MalaysiaMalaysia
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On Tue, Mar 8, 2016 at 3:32 PM, mohammad r <mohammad.r0325 at yahoo.com> wrote:
Hi everybody, I’ve generated a water-peptide system, now I want to neutralize it. Is adding adequate number of ions sufficient for neutralizing process or I should do QM/MM simulation for the this process? Thank you, Mohammad.
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