example.zip
example
MDinputandoutput
6p9a
6p9awat.pdb
135.9 kB
alllig.pdb
7.9 kB
eq1.in
287 Bytes
eq1.out
6.9 MB
eq1.rst
2.1 MB
fixwat.ptraj
83 Bytes
heat1.in
306 Bytes
heat1.out
20.3 kB
heat1.rst
2.1 MB
heat2.in
308 Bytes
heat2.out
19.8 kB
heat2.rst
2.1 MB
heat3.in
309 Bytes
heat3.out
19.8 kB
heat3.rst
2.1 MB
heat4.in
309 Bytes
heat4.out
19.8 kB
heat4.rst
2.1 MB
heat5.in
309 Bytes
heat5.out
19.8 kB
heat5.rst
2.1 MB
heat6.in
309 Bytes
heat6.out
19.8 kB
heat6.rst
2.1 MB
heat7.in
309 Bytes
heat7.out
19.8 kB
heat7.rst
2.1 MB
leap.log
74.1 kB
maximum.den
675.1 kB
md.inpcrd
1.1 MB
md.prmtop
5.5 MB
mdinfo
1.2 kB
mdrun.sh
1.2 kB
min1.in
150 Bytes
min1.out
43.7 kB
min1.rst
1.1 MB
min2.in
156 Bytes
min2.out
51.8 kB
min2.rst
1.1 MB
runmd.out
274.7 kB
wat.den
206.2 MB
wat.xyz
32.4 MB
watpos.pdb
3.7 kB
PDB2BE
604.6 kB
RUNMD
1.2 MB
XOinputandoutput
6p9a
Hopt.arc
84.1 kB
Hopt.mop
97.1 kB
Hopt.out
678.5 kB
Wopt.den
17.3 MB
Wopt.mop
82.8 kB
Wopt.out
271.0 kB
Wopt.res
57.1 kB
apo.gjf
115.0 kB
apo.log
251.3 kB
configfile
1.2 kB
configfile-apo
1.2 kB
configfile-opt
894 Bytes
configfile-sp
1.2 kB
debug
523.7 kB
gaussian.debug
860 Bytes
ligand.gjf
4.7 kB
ligand.log
979.1 kB
opt.gjf
109.6 kB
opt.log
13.3 MB
opt6p9a7A.pdb
119.5 kB
opt6p9a7A.pdb.log
2.8 kB
optopt6p9a7A.pdb
300.1 kB
pwopt.gjf
108.0 kB
pwopt.log
19.3 MB
pwsp.gjf
119.6 kB
pwsp.log
274.8 kB
schemefile
5.7 kB
schemefile-apo
8.6 kB
schemefile-opt
6.1 kB
schemefile-pwopt
5.7 kB
schemefile-pwsp
5.7 kB
schemefile-sp
6.4 kB
sp.gjf
109.6 kB
sp.log
284.0 kB
wat1.pdb
5.8 kB
wat2.pdb
4.6 kB