[gmx-users] ParamChem CHARMM to GROMACS conversion

[Albert]

Fantastic work. Finally this tool come out.


On 03/06/2014 07:29 PM, Justin Lemkul wrote:
>
> Hi All,
>
> I am pleased to announce the immediate availability of a script to 
> convert a CHARMM stream (.str) file to GROMACS .itp format as part of 
> an effort to better interface the ParamChem server (www.paramchem.org) 
> and CHARMM force field with GROMACS.  You will now be able to 
> parametrize a small molecule using ParamChem and the latest CGenFF 
> force field (version 2b8) and run the simulation in GROMACS using our 
> latest CHARMM36 force field release from January.  You can get both 
> the conversion script (written in Python) and the CHARMM36/CGenFF 2b8 
> force field files from our lab's website:
>
> http://mackerell.umaryland.edu/CHARMM_ff_params.html
>
> Please read the header of the conversion script for a usage guide and 
> contact information in case of problems or questions.
>
> Enjoy!
>
> -Justin