Qiang Zhong wrote:
I have a complex protein which is predicted from cluspro server,I use it as a
start structure,I want to know the complex will deformated to a new conformation
which is NMR experiment result(it only include a fragment of protein).So I want
to
know the two protein interaction information by MD.
I use energy minimize step to get optimize structure,but there Fmax always
>1.So
I don't know how to do!
You need an adequately minimized structure, but you won't be able to get
Fmax of zero. "Adequate" just means that later when you heat the
system and do your equilibration run that things do not fall apart.
Otherwise,I got another error message in same situation:
Fatal error:
Box was shifted at least 10 times. Please see log-file.
When? During the minimization? What was different between when you got
this error message and when you didn't?
I also don't know how to understand it.
Could you tell me reason?Thank you very much!
Please be aware that in typed English, spaces are used after punctuation
marks like commas, periods and interrogation marks (i.e. ',', '.', '?')
in order to make the text easier to read.
Mark
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