[gmx-users] energy help

ANDRES ADOLFO ORTEGA GUERRERO andres.ortega at correounivalle.edu.co
Fri Jul 18 19:08:00 CEST 2014

Hi dear gromacs Users

I am dealing with a Coul SR energy problem, my system has an CNT , Water,
Ions , POPC and an ION CHANNEL, i have already equilibrating, the
Temperature and Pressure are OK, but when i run 10ns of MD, my Coul SR
CNT-CNT is really big,

Energy                              Average    Err.Est.    RMSD

Coul-SR:CNT-CNT          -4.42286e+06        630    3566.46   -4250.92

and this is wrong due to the CNT has no charges,

so i decided to make a new system with CNT and Water, and the Coul SR
CNT-CNT is 0, as is supposed to be, in order to see if maybe this was due
to my CNT.itp but is not, is ok , Could you maybe have an idea or an
opinion of what is going on with this, i just cant trust in the others
Energy, Thank You in Advance


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