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Next: Requirements Up: Individual B-Factor Refinement Previous: Individual B-Factor Refinement
Syntax
- OPTImize B
- {
xrefin-optimize-B-statement
} END is an xrefin statement. Action takes place as soon as the END statement is issued.
xrefin-optimize-B-statement
:==
-
- ASIGma=
selection
=
real
- specifies the target standard
deviation
between B-factors of selected atoms connected by an
angle
. Multiple specification is possible ( default: none).
- BFMIn=
real
- specifies the minimum B-factor allowed
( default: 2.0 Å
).
- BSIGma=
selection
=
real
- specifies the target standard
deviation
between B-factors of selected bonded atoms
. Multiple specification is possible (default: none).
- DROP=
real
- is the initial expected drop in energy ( default: 10.0).
- NSTEp=
integer
- is the number of conjugate gradient steps ( default: 0).
- RWEIght=
real
- is the weight
for B-factor restraints. If negative, weight will be set automatically. If zero, no restraints will be computed (default: -1).
- TOLErance=
real
- is the gradient that forces exit ( default: 0).
- ASIGma=
Xplor-NIH 2024-09-13