Initial Input |
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bondlengths |
Maximum distance between atoms to be considered bonded |
cadpac.charges |
Describes the DMA of the molecule |
dmarel.axis |
Describes the axis of the molecule |
pote.dat |
Describes the potential model |
minspec |
Instructions to DMAREL for the minimisation |
molpak.xyz |
Describes the rigid molecular probe used in the MOLPAK search |
MOLPAK.NAME |
Standard file (same for every search) |
make_files.pl |
Used to set up all the files for the MOLPAK search and subsequent lattice minimisation |
Intermediate Files |
|
I Output by make_files.pl then used as input for the next step |
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Runjobs |
Calls each of the chosen packing types in turn for search and lattice energy minimisation |
????????_XX_master.com |
"????????" = 8 character refcode for structure |
molpak_??.input |
Input for Molpak search |
search_??.data |
Input for Molpak search |
II Output by MOLPAK, input for Neighbours |
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x.fdat |
"x" = structure number (within specific packing type)
|
III Output by Neighbours, input for DMAREL |
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fort.20 |
See x.sym below |
x-2.dmain(.gz) |
File read in by DMAREL containing necessary information for the lattice energy minimisation |
Final Output |
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x.sum |
Summary of the lattice energy minimisation |
x.nbs |
Use grep "CELL 2" (N.B. 2 spaces between "CELL" and "2") to get reduced final cells. |
x.dat |
Fdat file describing the minimised structure |
x.res |
Shelx file describing the minimised structure |
x.p1res |
Describes the final structure in a P1 cell |
x.sym |
Contains the fort.20 information as used by DMAREL |
x.fort21 |
fort.21 file from Neighbours |
x.dmarel-out(.gz) |
Output from DMAREL |