[gmx-users] atoms over 100,000
erik.marklund at chem.ox.ac.uk
Thu Oct 9 17:28:10 CEST 2014
No, start over from 1. Remember that gro-files are fixed format.
On 9 Oct 2014, at 16:19, Albert <mailmd2011 at gmail.com> wrote:
> thx a lot for the reply.
> But if I would like to define atom 100'001, should I just specify 100'001 directly and Gromacs will treat it without any problem?
> thanks again
> On 10/09/2014 04:45 PM, Erik Marklund wrote:
>> Atom indices in gro files aren't actually used by the gromacs tools. Hence going over 100,000 is not a problem.
>> Kind regards,
>> Erik Marklund, PhD
>> Postdoctoral Research Fellow, JRF
>> Department of Chemistry
>> Physical & Theoretical Chemistry Laboratory
>> University of Oxford
>> South Parks Road
>> OX1 3QZ
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