[gmx-users] i have queston about partial charge zinc
andrea.coletta at chem.au.dk
Thu Sep 20 14:57:03 CEST 2018
In general I would say that +2 is not a good choice, since it seems to me that this is a Zinc complex.
You may want to look at this:
you should be able to create the topology in ambertools and then convert it to gromac with acpype (https://github.com/llazzaro/acpype)
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [mailto:gromacs.org_gmx-users-bounces at maillist.sys.kth.se] On Behalf Of milad bagheri
Sent: 20. september 2018 14:28
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: [gmx-users] i have queston about partial charge zinc
I gonna MD simulation a protein that contained a zinc ion for build topology I used from the amber99sb force field Atomic charge is written "+2" in topology.
I wanted to ask if this charge is correct or should be calculated in a different way?
"PDB id 4row"
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