[gmx-users] Help Energy Diferences

ANDRES ADOLFO ORTEGA GUERRERO andres.ortega at correounivalle.edu.co
Mon Jul 21 19:30:41 CEST 2014

Hi Dear Gromacs Users,

I have been dealing with a problem, i run an MD of my sistem , and i see
problems with my energies due to one of my molecules is a CNT and has no
charges and its Coul SR are huge, well i though this could be of an error
in my NDX file ,
the thing is that i run my MD in my laptop (Mac OS) for really short time
and there were no mistake, and when i do the MD in my Work (2 Linux
Computer with GPU Nvidia) with the same files, my energy are totally
the version is Gromacs 5-0 rc1,

Could you help me with this?

Andres Thank You

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