[MMTK] using MMTK
matias_saavedra at yahoo.com
Mon Jul 18 17:46:48 CEST 2005
The rigid units i'm using are the residues.
> Note that for studying active sites, it sounds
> reasonable to have
> smaller rigid units (if any) around the active sites
> and bigger ones
> further away.
how can i set diferent rigid units in the same
structure for the same analysis?
> Don't try to save the minimized configuration in a
> PDB file for later
> reloading: the precision of the positions in a PDB
> file is not enough
> to describe the minimum well enough that no further
> minimization is
I get it, but what i'm trying to do is to make some
modifications at the structure of the same protein and
launch again the Normal Modes analysis.... i want to
repeat that step several times, with different small
structural modifications. I make those modifications
directly in the PDB structure. Taking this into
account, my problem is to launch a minimization for
every slightly modified PDB file, because minimization
takes too much time. What can i do in that case?
Thanks a lot.
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