[gmx-users] Have your ever got a real NVE simulation (good energy conservation) in gromacs?
cyberjhon at hotmail.com
Thu May 23 23:59:11 CEST 2013
I have been trying by all means to get a real good Energy conservation in
NVE simulations using gromacs
but it has been almost impossible for me.
I have tried many different combinations of Coulomb and VdW parameters and
changed the cut off radius and nothing.
1. Have you ever obtained energy conservation in Gromacs?
2. Under what conditions ? for what system?
2. Do you have a set of parameters that works to obtain energy conservation?
if you can share with me the mdp file, I will appreciate it.
My system is Human Papiloma Virus virus-like particle T=1 inmersed in SPC
John Michael Espinsoa Duran
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