Hi,
On Mon, Aug 19, 2024 at 8:45 AM Maciej Spiegel
<maciej.spiegel.umw.edu.pl> wrote:
> I asked about that because, in your previous message, you stated that starting production simulations "would feel OK." This sounded ambiguous to me, as if the production is not actually being carried out.
So I intentionally used more general language because I know nothing
about your simulations, the system, your goals, etc. The protocol as
stated in the paper is just for the initial relaxation of the system
so you e.g. don't get catastrophic forces that can blow the simulation
up. It doesn't necessarily guarantee everything is ready for
production. For example, if ion redistribution is important, 1 ns
might not be enough time for that to have occurred. So while I can't
say for certain that your system is ready for whatever production
phase, I am fairly confident you won't get any 'VLIMIT' errors going
forward. :-)
-Dan
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Received on Mon Aug 19 2024 - 06:30:02 PDT
