On 10/4/18 6:53 PM, Mahdi Sobati Nezhad wrote:
Hello Gromacs users. When I use pdb2gmx the Gromacs make pores.itp but in my topol.top there is no any porse.itp What can I do?! Do it's important that porse.itp should be in topol.top or its enough that pdb2gmx make porse.itp?!
pdb2gmx writes the restraint file by default and it is a non-optional output. If you didn't get a posre.itp file, there should be glaringly obvious error messages as to why pdb2gmx failed. If pdb2gmx completed normally, you must have a restraint file. It may be named something different (like posre_Chain_A.itp or something) if you have chain identifiers in your input coordinate file.
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Assistant Professor Virginia Tech Department of Biochemistry 303 Engel Hall 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.
