The general results (see the output file of your input file) of the "coor volume [hole] space @### sele ### end" is listed as follows:
A TOTAL OF #### VACUUM POINTS WERE FOUND A TOTAL OF #### OCCUPIED POINTS WERE FOUND A TOTAL OF #### EXTERNAL POINTS WERE FOUND A TOTAL OF #### SELECTED POINTS WERE FOUND TOTAL OCCUPIED VOLUME = ###### TOTAL SELECTED VOLUME = ###### TOTAL FREE VOLUME = ###### FRACTIONAL FREE VOLUME = ######
(1) If the [hole] option is used, then:
TOTAL OCCUPIED VOLUME = the volume occupied by the atoms selected
TOTAL SELECTED VOLUME = the volume occupied by the atoms selected + the volume filled by charmm*
TOTAL FREE VOLUME = non-occupied volume (made up of integral cubic pixels)
FRACTIONAL FREE VOLUME = non-occupied volume (made up of fractional cubic pixels)
(2) if the [hole] option is NOT used, then:
TOTAL SELECTED VOLUME = the volume occupied by the atoms selected
TOTAL FREE VOLUME = non-occupied volume (made up of integral cubic pixels) + the volume filled by charmm*
* this volume filled is the inaccessible space within the molecule
Note: remember that the substitution " ? VOLUME " = " TOTAL OCCUPIED VOLUME ". Thus it does not change whether the [hole] option is used. The [hole] option onl y change the " TOTAL FREE VOLUME " ., which is substituted by " ? FREEVOL ".
Example:
1. [hole] option not used
A TOTAL OF 626789 VACUUM POINTS WERE FOUND
A TOTAL OF 466940 OCCUPIED POINTS WERE FOUND
A TOTAL OF 0 EXTERNAL POINTS WERE FOUND
A TOTAL OF 466940 SELECTED POINTS WERE FOUND
TOTAL OCCUPIED VOLUME = 50287.839248
TOTAL SELECTED VOLUME = 50287.839248
TOTAL FREE VOLUME = 67503.029242
FRACTIONAL FREE VOLUME = 57.307523
2. [hole] option is used
A TOTAL OF 770 VACUUM POINTS WERE FOUND
A TOTAL OF 626019 EXTERNAL POINTS WERE FOUND
A TOTAL OF 1092959 SELECTED POINTS WERE FOUND
TOTAL SELECTED VOLUME = 117707.942126
TOTAL FREE VOLUME = 82.926364
FRACTIONAL FREE VOLUME = 0.164632