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

[Albert Solernou]

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"?

Cheers,
Albert

On 05/08/2015 03:35 PM, Justin Lemkul wrote:
>
> On 5/8/15 10:25 AM, Albert Solernou wrote:
>> Hi All,
>> is there a way to do a re-run using only non-bonded energy terms?
>>
> Remove all bonded terms from the topology, re-create a .tpr, and re-run.
>
> -Justin
>

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