hi, all
I am a newer of xplor-nih,i have two questions to seek advice from you .
<1> : I want to generat a PSF file and an extended_structure.pdb file from
one
protein seqence. But,
how to generat those two files which Residue_Number started both from 34 but
not
started from 1.
<2> : When i use the same NOE, nbond and dihedral angle constraints to
calculate/refine a protein structure ( started from a extended initial
structure
) seperated in Xplor_NIH 2.13 (I used a modificated script from protG in
eginput
) and CNS . what confused me was that xplor_NIH gives a higher overall energy
and a slower calculation process on the same computer .
Would you give me some advice and why it is ?
Would you give me a more feasible script file to refine protein structure based
on
NOE and dihedral angle constraints(do not contain RDC constraints in this case )
?
sincerely hope you answers.
Thanks very much.
zhijun liu
USTC in China
02/25/2006
