[gmx-users] NVE simulations

[Nguyen Hoang Phuong]

> 
> Non-equilibrium situations are actually an additional possible source
> for energy drift, although in principle it shouldn't affect the total
> energy.
> 

That's right. I start the simulation from the non-equilibrium
configuration and after 100ps, the total energy increase from 40KJ/mol-->
120KJ/mol, the temperature increase from 700K-->2500K. I use the NVE
simulation. The time step is 0.2fs. Is there any method to conserve the
total energy? Thanks.

Phuong





> -- 
> Groetjes,
> 
> Anton
>  ________ ___________________________________________________________
> |        | Anton Feenstra                                            |
> | .      | Dept. of Pharmacochemistry - Vrije Universiteit Amsterdam |
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