[gmx-users] gromacs Bug?

ANDRES ADOLFO ORTEGA GUERRERO andres.ortega at correounivalle.edu.co
Sat Jul 19 03:56:23 CEST 2014

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


More information about the gromacs.org_gmx-users mailing list