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

Albert Solernou a.solernou at leeds.ac.uk
Fri May 8 16:43:37 CEST 2015

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"?


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

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