On 12/30/19 2:53 AM, Maryam Sadeghi wrote:
Dear All, I have created a coarse-grain (cg) structure of a polymer containing 49 beads (the atomistic structure contains 193 atoms), each beads has a zero charge. I have created the .itp file manually, defining the atom types and the bonds and angles (no dihedrals in my model). When I used GROMAC's grompp command, I get the following error: gmx grompp -f em.mdp -c cg_PCL_box.gro -p topol.top -o em.tpr -maxwarn 1 Fatal error: The largest charge group contains 49 atoms. The maximum is 32. For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors Could anyone suggest how I can fix this problem? I will need to do simulations on longer chains as well.
Assign different residues/monomers to different charge groups. Your entire polymer is one group, which is not allowed.
-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.
