I'll try to be more accurate. Considering each conformation as a
"microstate s", I want to calculate the probability that the system
occupies the state s corresponding to the conformation s. I can do it
with amber 11?
JD
Il 13.05.2013 17:08 David A Case ha scritto:
>
On Mon, May 13, 2013, Maurizio CELENTANO wrote:
>
>> I made a NPT MD
simulation. Now I need to calculate the probability distribution of
molecular conformers, how can I do it with amber 11 package?
>
> You
might want to consider clustering the snapshots into a smaller number
of
> representative conformations. If that is not what you want, you
need to be
> more precise about what you mean by "probability
distribution of molecular
> conformers".
>
> ...dac
>
>
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Received on Mon May 13 2013 - 11:30:04 PDT
