On 10/18/17 1:14 AM, Dilip H N wrote:
Hello, 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! So, 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...
Don't worry about this difference. The web server needs to be updated, but not in any way that affects the end user.
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Assistant Professor Virginia Tech Department of Biochemistry 303 Engel Hall 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.biochem.vt.edu/people/faculty/JustinLemkul.html ================================================== -- 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.
