On 10/11/19 8:49 AM, Suprim Tha wrote:
I was trying gromacs tutorial on molecular dynamics simulation of protein-ligand complex. Everything was going well until the step to convert CHARMM jz4.str file into GROMACS files using the command python cgenff_charmm2gmx_py2.py JZ4 jz4.mol2 jz4.str charmm36-mar2019.ff The error was: Error in atomgroup.py: read_mol2_coor_only: no. of atoms in mol2 (22) and top (0) are unequal Usually this means the specified residue name does not match between str and mol2 files. I have attached the generated str and mol2 files.
The mailing list does not accept attachments. Make sure the residue name in the .str file matches the .mol2 file.
-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.
