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

Albert Solernou a.solernou at leeds.ac.uk
Fri May 8 16:48:49 CEST 2015

Thanks for being so quick.


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

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