Hi, Thanks for your advice. :) I will move to separate equilibration steps
for future runs.
best regards,
GT
On 8 July 2010 09:53, <steinbrt.rci.rutgers.edu> wrote:
> Hi,
>
> as the tutorial states:
>
> - 50 ps of density equilibration (equilibrating T and δ at the same
> time is not very good form, but we'll get away with it here)
>
> all in one equilibration may lead to problems and I dont recommend it for
> actual production runs, but most of the time it should work ok.
>
> Also note the disclaimer on the website ;-)
>
> "These tutorials are meant to provide illustrative examples of how to use
> the AMBER software suite to carry out simulations that can be run on a
> simple workstation in a reasonable period of time. They do not necessarily
> provide the optimal choice of parameters or methods for the particular
> application area."
>
> Thomas
>
> Dr. Thomas Steinbrecher
> BioMaps Institute
> Rutgers University
> 610 Taylor Rd.
> Piscataway, NJ 08854
>
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Received on Thu Jul 08 2010 - 03:30:04 PDT
