[gmx-users] NVE run
nerafiee at ipm.ir
Wed Mar 29 14:52:24 CEST 2017
Thanks a lot Mark...
Ph.D. Student at Institute for Research
in Fundamental Sciences(IPM),
School of Nano,
----- Original Message -----
From: "Mark Abraham" <mark.j.abraham at gmail.com>
To: gmx-users at gromacs.org
Sent: Wednesday, March 29, 2017 2:38:54 PM
Subject: Re: [gmx-users] NVE run
There's no way to say. Those numbers would be more indicative of a problem
if the system was small, or the simulation was short, but we don't know
those (and there are many algorithm settings that contribute). What you
really need is to know whether the quality of your observables is degraded
over the time scale of the simulation; at best energy conservation is only
a proxy for that. See thoughts at
On Wed, Mar 29, 2017 at 2:02 PM Neda Rafiee <nerafiee at ipm.ir> wrote:
> Dear gromax users,
> I have already run my system under NVE condition with dt=2fs and I found
> the energy drift about -7000 KJ/mol, then I repeated my simulation with
> dt=1fs again and I found the drift about -1900 KJ/mol. Is it a reasonable
> value or should I have a smaller drift? THANKS.
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