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Files

Classes
Scripts
  • car2cssr -- converts Materials Studio car file to fractional coordinate cssr file
  • car2mol -- converts Materials Studio car file to mol file
  • catpdb2arc -- concatenates a pdb file to each image in a Materials Studio arc file
  • commas -- inserts commas into VASP DOSCAR for parsing
  • configure_XCrysDen_CRC -- installs XCrysDen on ND CRC computers (from ND CRC)
  • coordrot -- rotates coordinate system in VASP POSCAR for DOS analysis
  • gjf2car -- converts PBC Gaussian job file to Materials Studio car file
  • gjf2cssr -- converts PBC Gaussian job file to fractional coordinates cssr file
  • grabfreqs -- grabs frequencies from VASP OUTCAR
  • in2im -- determines whether VASP INCAR is set for NEB or not
  • makevibDOS -- estimates the DOS of frequencies from VASP OUTCAR
  • mpdb2arc -- converts multi-image pdb file to Materials Studio arc file
  • pmachfi -- similar to unix uniq
  • posheights --
  • procs_used_CRC -- checks user usage on CRC computers
  • procs_used_NWICG -- checks user usage on ND NWICG computers
  • scheights -- gives heights of adsorbates on a surface
  • singxsf2pdb -- converts single image XCrysDen structure file to pdb file
  • subvasp_CRC_080925 -- submits VASP on CRC computers
  • subvasp_CRC_old
  • subvasp_NWICG -- submits VASP on ND NWICG computers
  • subvasp_PNNL -- submits VASP on PNNL computers
  • subvasp_sand
  • v2xsf -- converts VASP POSCAR to XCrysDen structure file (from XCrysDen website)
  • vaspgeom -- parses VASP OUTCAR (from WFS research group)
  • viewmep -- converts POSCAR images from NEB run to a single XDATCAR
  • viewvibs -- converts frequencies in VASP OUTCAR to a single XDATCAR
  • xsf2pdb -- converts multi-image XCrysDen structure file to pdb file
Software
Ċ
Rachel Getman,
Aug 5, 2009, 1:39 PM
Ċ
Rachel Getman,
Aug 5, 2009, 1:39 PM
Ċ
Rachel Getman,
Aug 5, 2009, 1:39 PM
ċ
READTHIS
(1k)
Rachel Getman,
Aug 5, 2009, 12:52 PM
ċ
car2cssr
(4k)
Rachel Getman,
Aug 5, 2009, 12:16 PM
ċ
car2mol
(1k)
Rachel Getman,
Aug 5, 2009, 12:16 PM
ċ
catpdb2arc
(2k)
Rachel Getman,
Aug 5, 2009, 12:16 PM
ċ
commas
(1k)
Rachel Getman,
Aug 5, 2009, 12:11 PM
ċ
configure_XCrySDen_CRC
(1k)
Rachel Getman,
Aug 5, 2009, 12:12 PM
ċ
coordrot
(3k)
Rachel Getman,
Aug 5, 2009, 12:12 PM
ċ
fort.2
(0k)
Rachel Getman,
Aug 5, 2009, 12:52 PM
ċ
gjf2car
(2k)
Rachel Getman,
Aug 5, 2009, 12:16 PM
ċ
gjf2cssr
(4k)
Rachel Getman,
Aug 5, 2009, 12:17 PM
ċ
grabfreqs
(1k)
Rachel Getman,
Aug 5, 2009, 12:12 PM
ċ
in2im
(0k)
Rachel Getman,
Aug 5, 2009, 12:12 PM
Ċ
Rachel Getman,
Aug 5, 2009, 1:39 PM
Ċ
Rachel Getman,
Aug 5, 2009, 1:39 PM
ċ
makevibDOS
(3k)
Rachel Getman,
Aug 5, 2009, 12:14 PM
Ċ
Rachel Getman,
Aug 5, 2009, 1:40 PM
ċ
mpdb2arc
(2k)
Rachel Getman,
Aug 5, 2009, 12:17 PM
ċ
murg.f
(11k)
Rachel Getman,
Aug 5, 2009, 12:52 PM
ċ
pmachfi
(0k)
Rachel Getman,
Aug 5, 2009, 12:15 PM
ċ
posheights
(3k)
Rachel Getman,
Aug 5, 2009, 12:15 PM
ċ
procs_used_CRC
(3k)
Rachel Getman,
Aug 5, 2009, 12:15 PM
ċ
procs_used_NWICG
(3k)
Rachel Getman,
Aug 5, 2009, 12:15 PM
ĉ
Rachel Getman,
Aug 5, 2009, 12:06 PM
ċ
project.m
(6k)
Rachel Getman,
Aug 5, 2009, 12:07 PM
ċ
q6.nb
(2014k)
Rachel Getman,
Aug 5, 2009, 1:50 PM
ċ
scheights
(5k)
Rachel Getman,
Aug 5, 2009, 12:15 PM
ċ
singxsf2pdb
(1k)
Rachel Getman,
Aug 5, 2009, 12:15 PM
ċ
subvasp_CRC_080925_beta
(8k)
Rachel Getman,
Aug 5, 2009, 12:15 PM
ċ
subvasp_CRC_old
(2k)
Rachel Getman,
Aug 5, 2009, 12:15 PM
ċ
subvasp_NWICG
(8k)
Rachel Getman,
Aug 5, 2009, 12:15 PM
ċ
subvasp_PNNL
(16k)
Rachel Getman,
Aug 5, 2009, 12:15 PM
ċ
subvasp_sand
(6k)
Rachel Getman,
Aug 5, 2009, 12:15 PM
ċ
v2xsf
(17k)
Rachel Getman,
Aug 5, 2009, 12:16 PM
ċ
vaspgeom
(28k)
Rachel Getman,
Aug 5, 2009, 12:17 PM
ċ
viewmep
(2k)
Rachel Getman,
Aug 5, 2009, 12:16 PM
ċ
viewvibs
(3k)
Rachel Getman,
Aug 5, 2009, 12:16 PM
ċ
xsf2pdb
(1k)
Rachel Getman,
Aug 5, 2009, 12:16 PM
Comments