[gmx-users] Atom type 'AS' not currently supported by GROMOS.

Justin Lemkul jalemkul at vt.edu
Mon Sep 23 20:57:13 CEST 2019

On 9/23/19 1:43 PM, Yogesh Sharma wrote:
> i want to simulate arsenic containing molecule in gromacs. i tried to
> develop topology of the molecule but I am getting error "Atom type 'AS' not
> currently supported by GROMOS".  Is gromacs restricted to use some metals
> like Arsenic?

It's not a GROMACS problem; GROMACS will happily simulate whatever 
species for which you can provide parameters. As the error says, GROMOS 
(the force field) does not support such a species. I don't know which 
(if any) of the common biomolecular force fields support As; likely none do.



Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
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jalemkul at vt.edu | (540) 231-3129


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