Hi Dear all I used charm36 and cgenff (http://mackerell.umaryland.edu/charmm_ff.shtml) to convert str format of ligand to itp format. when I used the following command:
python cgenff_charmm2gmx.py LIG lig.mol2 lig.str charmm36-jul2017.ff/ I confront this error: NOTE1: Code tested with python 2.7.3. Your version: 2.7.12 (default, Dec 4 2017, 14:50:18) [GCC 5.4.0 20160609] NOTE2: Please be sure to use the same version of CGenFF in your simulations that was used during parameter generation: Traceback (most recent call last): File "cgenff_charmm2gmx.py", line 777, in <module> check_versions(rtp_name,ffdir + "/forcefield.doc") File "cgenff_charmm2gmx.py", line 53, in check_versions f = open(str_filename, 'r') IOError: [Errno 2] No such file or directory: 'LIG1.str' I installed python 2.7.3 for ubuntu, but it seems that it has not been installed. please let me know how to solve this error Thanks a lot -- *Marzieh DehghanPhD of BiochemistryInstitute of biochemistry and Biophysics (IBB)University of Tehran, Tehran- Iran.* -- 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.