[gmx-users] rerun under non-bonded E. terms

[Albert Solernou]

Thanks for being so quick.

Cheers,
Albert

On 05/08/2015 03:44 PM, Justin Lemkul wrote:
>
> On 5/8/15 10:43 AM, Albert Solernou wrote:
>> Thanks Justin,
>> by removing all the bonded terms from the topology you mean edit
>> "topol_Protein_chain_A.itp"  and remove the sections "bonds", "pairs", "angles",
>> and "dihedrals"?
>>
> Yes, but of course this renders the topology nonfunctional, so make sure you
> keep a backup.  This applies to any and all topologies that have any bonded
> terms in them.
>
> -Justin
>

-- 
---------------------------------
   Dr Albert Solernou
   EPSRC Research Fellow,
   Department of Physics and Astronomy,
   University of Leeds
   Tel: +44 (0)1133 431451