On 8/18/19 3:24 AM, Lei Qian wrote:
Could I ask one more question about your *gromos43a1p.ff* force filed ? Thanks! I ran $ gmx pdb2gmx -f myfile.pdb -o sort_processed.gro -water spce It shows a fatal error: "Fatal error: The residues in the chain xxx--xxx do not have a consistent type. The first residue has type 'Protein', while residue *SEP is of type 'Other'*. Either there is a mistake in your chain, or it includes nonstandard residue names that have not yet been added to the *residuetypes.dat file* in the GROMACS library directory." Then I found the *residuetypes.dat *in gromacs-2019.2/share/top, and add "SEP protein" to the list. However, the fatal error still shows up after this change. Could I ask how to solve this problem?
You need to change the installed residuetypes.dat file, not the one in the source.
-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.
