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On 30/10/2011 11:04 AM, Yun Shi wrote:
<blockquote
cite="mid:CAHktH26b6yXShCFfQr-64rrvGavpanefW3=VjQzJk5cAMm_UCA@mail.gmail.com"
type="cite">Hello all,<br>
<br>
I am using amber99SB to model an antibody with organic ligands.<br>
<br>
I know we could choose to restrain all atoms or only heavy atoms
during the equilibration. But I wonder if this really matters for
my system. As far as I know, equilibration is aimed at getting the
temperature and pressure right, mainly for the solvent. And as
long as we are going to do a 'real' MD production run without
restraints, it should not matter too much how we restrained the
antibody and ligands?<br>
</blockquote>
<br>
Initial velocities are sampled from a theoretical distribution.
Initial positions can be quite unphysical from whatever process
created them - particularly hydrogen atoms. These can combine poorly
in the absence of some sensible restraints. Only you can assess the
quality of your input model.<br>
<br>
Mark<br>
<br>
<blockquote
cite="mid:CAHktH26b6yXShCFfQr-64rrvGavpanefW3=VjQzJk5cAMm_UCA@mail.gmail.com"
type="cite">
<br>
I am not if I am right about this. Any suggestions?<br>
<br>
Thanks,<br>
Yun
<br>
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