[gmx-users] gromacs Bug?
Dr. Vitaly Chaban
vvchaban at gmail.com
Sun Jul 20 11:28:45 CEST 2014
unless your pc is kidding you, there is a problem with index group assignment.
Dr. Vitaly V. Chaban
On Sat, Jul 19, 2014 at 3:56 AM, ANDRES ADOLFO ORTEGA GUERRERO
<andres.ortega at correounivalle.edu.co> wrote:
> Hi dear Gromacs users, i would like to report something maybe could be a
> bug or a mistake of me , you´ll see, i run an MD of a System with CNT
> Protein Water and ions, i use a index.ndx file, my CNT doestn´t have any
> charges, but when i check the Coul SR CNT-CNT there were really huge,
> so i start a process and run different MD in order to get the problem, and
> , the only way i could Coul SR CNT-CNT 0 as is supposed to be, was when i
> do not use an index file,
> with different simulation where i use the index.ndx file, my energy are
> different ,
> Thank You
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