On Tue, Mar 14, 2006, Vlad Cojocaru wrote:
>
> ntt=1 with a higher tautp (weak coupling) should be preferred ...
ntt=1 has a the least effect on *dynamics*, and probably works pretty
well with a large tautp (>2.0). However, if you are really interested
in dynamics, you should set ntt=0 for production; one a system is
equilibrated, there is often no need for further temperature regulation.
ntt=3 will most reliable get you a canonical distribution of configurations.
You should prefer this for free-energy simulations, for example.
There are many bad things that can happen with ntt=1, especially with small
values of tautp. The Amber 9 Users' Manual has the following sentence
(in italics): "Please don't use ntt=1 unless you are sure you know what you
are doing." (This is especially true for implicit solvent simulations.)
Your mileage may vary, but I almost never use ntt=1 anymore.
...dac
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Received on Sun Mar 19 2006 - 06:10:12 PST
