[gmx-users] energy minimization, freeze CA

Mark Abraham Mark.Abraham at anu.edu.au
Tue Dec 6 23:46:49 CET 2005

Vlad Schepanovsky wrote:
> Dear GROMACS users,
> Today I want to ask you such a  question:
> During the *.PDB file convertion the problem with metalloclusters occured.

You need a force field that is parameterized for metalloclusters. I am 
not aware that there is a "standard" force field for such things - 
certainly none/few of the biomolecular MM force fields will be suitable. 
Check the literature for MD simulations of metalloclusters to see what 
they do, and adapt that to your needs.


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