On 10/8/19 7:30 AM, DEEPANSHU SINGLA wrote:
Respected sir/mam, While doing the simulation of my protein with a ligand I received the following error: Fatal Error: No line with moleculetype 'SOL' found in the [molecules] section of the 'topol.top' Molecule section of my topology file is as follows: [molecules] ; Compound #mols Protein_chain_A 1 AB1 1 SOL 17416 Also the number of SOL molecules in the topology file do not match with the ones shown in the terminal for selecting the continous group of solvent. In the terminal number of solvent molecules is 52248. Please help me resolve this issue.
You probably have Windows-style line endings. Use dos2unix to fix the .top file and be sure to always use a plain-text editor.
-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.
