On 8/25/19 11:49 AM, Navneet Kumar Singh wrote:
Thank You Sir! Attached file can be downloaded from following link. https://fil.email/OR7Nsh0f <https://fil.email/OR7Nsh0f?&showconfirmation=true> ____________________________________________________________________ Error ERROR 1 [file unk.itp, line 497]: Duplicate atom index (23) in virtual_sites3 ___________________________________________________________________ It support lone pair construction for halogens only. Please suggest some alternatives.
The link I provided before describes what you need to do. Please consult that information.
-Justin -- ================================================== 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 jalem...@vt.edu | (540) 231-3129 http://www.thelemkullab.com ================================================== -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
