[gmx-users] use of UFF

Justin Lemkul jalemkul at vt.edu
Sun Jun 16 17:38:19 CEST 2019

On 6/16/19 3:39 AM, m g wrote:
> Dear Justin,I'm using UFF for simulating of a MOF but I don't know what kind of water must be used, Is it true that I build a water molecule from "http://software-lisc.fbk.eu/obgmx/index.php" site and include it on my topol.top? I used spce water model, but I gave this error "Atomtype OW not found", what must I do exactly? I attached my files.With the best regards,Ganj

You need to add all relevant atom types and their parameters to your 
force field files.



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

Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061

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


More information about the gromacs.org_gmx-users mailing list