Manipulates B-values of SELECTED atoms.
> TEMPERATURE
= real
ADD real
COLOR
EXIT
INITIALI
KICK real inte
RESTORE
SCALE real
SELECT ... END
... = real
Set B-values to the specified (real) number.
... ADD real
Adds the specified number (real) to the current B-values.
> set temperat sele segm name MY SEGMENTS end add 20.0
... COLOR
Copies the value of current atomic color to the B-value field. May be useful for passing analysis information to other programs via the B-value column in a PDB file.
> set temperat sele segm name ICGB end color
... INITIALI
Set B-values to zero.
> set temperat sele segm name MY SEGMENTS end init
... KICK real [inte ]
Gives current atomick B-values a random shift (KICK) with maximum deviation specified by the real argument.
The second argument (inte) is not necessary. It provides the seed for the random number generator.
> set temperat sele segm name MY SEGMENTS end kick 4.0
... RESTORE
RESTORES atomic B-values to the last saved value. Saving is automatic and can not be controlled by the user. B-values are saved before SCALE, KICK, ADD or MINIMIZE commands are invoked on B-values.
... SELECT ... END
SELECTs the atoms on which the consequent operations on atomic B-values will be performed. A "SELECT ... END" command can be applied in combination with all other "SET TEMPERATURE" commands except "RESTORE".
... SCALE real
Scales the current B-values of the selected atoms by a factor (real). "SCALE" and "ADD" can be applied simoultaneously. First "SCALE" is applied and then "ADD".
> set temperat sele segm name MY SEGMENTS end scale 20.0 add 4.
If you have entered the TEMPERATURE module (similarly as COLOR) without providing any arguments, you need and "EXIT" command to come back to the "MAIN" prompt.
Command
> TEMPERATURE SELECT ALL END = 20.0
remains in 'MAIN>', whereas the command
> TEMPERATURE
enters the 'TEMP>' module. EXIT should be used to return back to MAIN>.