[gmx-users] Regarding usage of version of CGenFF

Dilip H N cy16f01.dilip at nitk.edu.in
Wed Oct 18 07:14:54 CEST 2017

I was able to generate .str file from CGenFF server, and after this, i am
able to convert the .str files into .itp, .prm  files etc., successfully by
using the cgennff_charmm2gmx.py script. but at the end, i am getting the
notes as:-

NOTE1: Code tested with python 2.7.3. Your version: 2.7.13 |Anaconda 4.4.0
(64-bit)| (default, Dec 20 2016, 23:09:15)
[GCC 4.4.7 20120313 (Red Hat 4.4.7-1)]

NOTE2: Please be sure to use the same version of CGenFF in your simulations
that was used during parameter generation:
--Version of CGenFF detected in ligand.str : 3.0.1
--Version of CGenFF detected in  charmm36-jul2017.ff/forcefield.doc: 4.0

WARNING: CGenFF versions are not equivalent!
1] Does the versions make any significance here...?? is it ok if the
version i am using with acceptable...

2] And how to solve the version of CGenFF...?? my ligand.str is 3.0.1 and
the charmm36-jul2017.ff is 4.0 version...

Any suggestions are appreciated...

Thank you.
With Best Regards,

Ph.D Student

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