[gmx-users] [gmx-user] CGenFF 4.0 vs 4.1, complex MD simulation.

[Justin Lemkul]

On 9/24/19 12:12 PM, Quin K wrote:
> Hi,
>
> I'm using CGenFF 4.1 for a complex MD simulation however it seems parachem
> website is using 4.0 for parametrization. So I downloaded CGenFF 4.0 and
> and tried to get .ipt file and i got a python version error saying 4.0 is
> using an older version of python.
>
> 1. I was able to get .itp and .prm files using CGenFF 4.1 with a warning
> saying there's a version difference of CGenFF. If I use these files would
> that have a significant effect on MD simulation of complex?
>
> 2. Is there a CGenFF 4.0 available that is using latest versions of python?

http://mackerell.umaryland.edu/download.php?filename=CHARMM_ff_params_files/charmm36-jul2017.ff.tgz

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129
http://www.thelemkullab.com

==================================================