[gmx-developers] Complete array of all coordinates

[Erik Marklund]

Many thanks Mark and Carsten!

Erik

On 5 Feb 2014, at 23:07, Carsten Kutzner <ckutzne at gwdg.de> wrote:

> 
> On 05 Feb 2014, at 15:57, Erik Marklund <erik.marklund at chem.ox.ac.uk> wrote:
> 
>> Hi developers,
>> 
>> I'm about to implement an experimental restraint that is non-linear and therefore requires all coordinates to be present in a single array every N time steps. Are all coordinates ever gathered during a ‘normal’ MD run, or do I need to set up such communication myself?
> Hi Erik,
> 
> you might want to take a look at groupcoord.c, maybe it does what you want.
> 
> Best,
> Carsten
> 
>> I'd rather avoid unnecessary global communication for obvious reasons. This is for the future 5.0 branch btw.
>> 
>> Kind regards,
>> Erik Marklund, PhD
>> Postdoctoral Research Associate
>> 
>> Department of Chemistry
>> Physical & Theoretical Chemistry Laboratory
>> University of Oxford
>> South Parks Road
>> Oxford
>> OX1 3QZ
>> 
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