[gmx-users] Regarding usage of version of CGenFF

[Justin Lemkul]

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

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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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