[gmx-users] cgenff charm error

marzieh dehghan dehghanmarzieh at gmail.com
Thu Sep 13 12:47:04 CEST 2018

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

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
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.*

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