Dear modellers,
Q: Is it possible to built short-contact-free models (hydrogens included) with Modeller?
I am building an all-atom model using following scripts,
In modeller 7v7:
SET TOPOLOGY_MODEL = 1, HYDROGEN_IO = on
SET TOPLIB = $(LIB)/top_allh.lib
SET PARLIB = $(LIB)/par.lib
CALL ROUTINE = 'model'
-----------------------------------------
In modeller6:
SET TOPOLOGY_MODEL = 1, HYDROGEN_IO = on
SET TOPLIB = $(LIB)/top.lib (also tried top_allh.lib)
SET PARLIB = $(LIB)/par.lib
CALL ROUTINE = 'model'
-------------------------------------------
The models do have hydrogen atoms, however, I noticed that most of the hydrogens have
short-contacts within the same atom or residue OR with neighboring residues and also have long-range clashes.
Assuming that there is everything fine with topology or parameter files, I wonder, the energy minimization/MD should have corrected such clashes.
Then, I tried to use other, thorough optimization protocols, but of no use:
SET LIBRARY_SCHEDULE = 1
SET MAX_VAR_ITERATIONS = 300
SET MD_LEVEL = 'refine_5'
SET REPEAT_OPTIMIZATION = 3
SET MAX_MOLPDF = 1E6
I would be grateful for any suggestion on proper stereo-chemical fixing of hydrogen atoms with Modeller.
Sincerely,
Rathore, R.S.
---------------------------------
Do you Yahoo!?
Send holiday email and support a worthy cause. Do good.
