[gmx-users] ForceField for Zn

[Harry Mark Greenblatt]

BS”D

We have successfully used ZAFF

Peters, M., et al., J. Chem. Theory Comput. 20120, 6, 2935-2947.

I have the input files from Martin Peters necessary to create additions for the Amber force fields in Gromacs.  Which configuration of Zn do you have?


Harry


On 24 Jul 2017, at 3:18 PM, Erik Marklund <erik.marklund at kemi.uu.se<mailto:erik.marklund at kemi.uu.se>> wrote:

…here: https://kamerlinlab.com/

On 24 Jul 2017, at 14:14, Erik Marklund <erik.marklund at kemi.uu.se<mailto:erik.marklund at kemi.uu.se><mailto:erik.marklund at kemi.uu.se>> wrote:

Hi,

Metal ions are tricky, and Zn is particularly beasty. Check out Kammerlin’s work in this area.

Kind regards,
Erik
______________________________________________
Erik Marklund, PhD, Marie Skłodowska Curie INCA Fellow
Department of Chemistry – BMC, Uppsala University
+46 (0)18 471 4539
erik.marklund at kemi.uu.se<mailto:erik.marklund at kemi.uu.se><mailto:erik.marklund at kemi.uu.se><mailto:erik.marklund at kemi.uu.se>

On 24 Jul 2017, at 13:24, Anjali Patel <anjalipatel60316 at gmail.com<mailto:anjalipatel60316 at gmail.com><mailto:anjalipatel60316 at gmail.com><mailto:anjalipatel60316 at gmail.com>> wrote:

Hello to all

In my pdb structure their are two ion of Zn; Can anyone suggest which
forcefield is appropriate for that.


With regards
Anjali Patel
Research Scholar
Department of Physics
The M S University of Baroda, Vadodara-390002
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Harry M. Greenblatt
Associate Staff Scientist
Dept of Structural Biology           harry.greenblatt at weizmann.ac.il<../../owa/redir.aspx?C=QQgUExlE8Ueu2zs5OGxuL5gubHf97c8IyXxHOfOIqyzCgIQtXppXx1YBYaN5yrHbaDn2xAb8moU.&URL=mailto%3aharry.greenblatt%40weizmann.ac.il>
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