[gmx-users] Regarding finding a ion/molecule in forecefield

Justin Lemkul jalemkul at vt.edu
Fri Dec 29 13:49:16 CET 2017

On 12/29/17 7:43 AM, Dilip H N wrote:
> Hello all,
> How to find out/search a specific molecule or ion is present in which
> forcefield (say for eg., Ca 2+ or carbonate ion CO32-, or any other
> molecule), and hence can generate .pdb file corresponding to that residue
> naming in the FF and generate its topology.
> In this case, i needed Ca2+ (calcium ion), CO32- (carbonate ion) and in
> which forcefield is it present.
> Any suggestions...

Both are in CHARMM36. Ca2+ is CAL and carbonate is CO3.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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