On 3/25/20 4:23 PM, Neena Susan Eappen wrote:
Hi Alessandra, For the 4 new bond types and 9 new angle types, I modified the ffbonded.itp file. However, the command grompp gave error for one bond and 6 angle types although I have all in there. Is there a way to resolve this?
Check to make sure they're correctly defined in ffbonded.itp. grompp doesn't lie; if it cannot find parameters for something, it tells you exactly which ones it's missing.
-Justin
________________________________ From: Neena Susan Eappen Sent: Wednesday, March 25, 2020 3:17 AM To: gromacs.org_gmx-users@maillist.sys.kth.se <gromacs.org_gmx-users@maillist.sys.kth.se> Subject: [gmx-users] No default bond types Hello gromacs users, I just modified opls force field for a modified aminoacid with 4 new bond types and 9 new angle types. However, the command grompp gave a no default error for one bond and 6 angle types. Is there a way to resolve this? Many thanks and Take care, Neena
-- ================================================== 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.
