[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [modeller_usage] Imposing dihedral restraints



Vivek Sharma wrote:
I am having some troubles in putting dihedral restraints in the system I am modelling.
So for e.g. I put a dihedral restraint (say phi for e.g.) for a residue 
like this:
SET ATOM_IDS = 'C:317' 'N:318' 'CA:318' 'C:318'
ADD_RESTRAINT RESTRAINT_PARAMETERS = 3 1 3 11 4 2 0 -1 0.261
This should be fine, provided that you really want the mean to be -1 
radians, and that this is within the 'special_restraints' routine or 
similar: http://salilab.org/modeller/manual/node32.html
Now when I run modeller with such restraints, in the finally obtained models, I dont see these exact values of restraints, which we mentioned explicitly, taken in by the model. Why this is so? The values of these mentioned dihedral restraints in
the modelled models are far from the prescribed values.
You should check the log file to make sure the restraint is actually 
there, and the end of the .rsr file.
Now as I said above that I am giving 15deg as std. deviation,but when I use smaller values like 5deg or so, the program is getting failed, it seems that it is getting difficult for it to optimise the system, with smaller values of std. deviation.
Last but not least, what I tried or trying is that creating the gaps in 
this section of 5 residues, where I am imposing
backbone dihedrals, so that MODELLER doesnt find any equivalent residues 
in that position in templates and probably reduces
the number of restraints, and in that case I may be able to impose my 
restraints well enough for these five residues, but
still results doesnt seems to go hand in hand. Any comments in this 
concern also will be helpful.
If you actually are applying the restraint, it is probably being 
violated because it clashes with an existing restraint. Modeller will 
apply dihedral restraints to your system regardless of whether homology 
information is available (if unaligned, it will just use CHARMM 
parameters). Therefore you should remove the existing restraints first: 
see http://salilab.org/modeller/FAQ.html#4 and the 'cispeptide' script 
in modlib/modeller/scripts/cispeptide.py (or the TOP equivalent in 
bin/__cispeptide.top) for an example.
	Ben Webb, Modeller Caretaker
--
modeller-care@salilab.org             http://www.salilab.org/modeller/
Modeller mail list: http://salilab.org/mailman/listinfo/modeller_usage