blob: fffcf8e5e98e71653c9e6695d6dab1dcf9df45cb (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
|
bin/coords2coords
bin/coulomb
bin/dcd2dcd
bin/iSGProtomol
bin/protomol
bin/xyzviz
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/coulomb_309/309ca.config
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/coulomb_309/309ca.par
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/coulomb_309/309ca.pos.xyz
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/coulomb_309/309ca.psf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/alanine_dipeptide_water_184x/alanine.equil.psf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/alanine_dipeptide_water_184x/alanine.7ns.namd
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/alanine_dipeptide_water_184x/alanine.equil.pdb
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/alanine_dipeptide_water_184x/ala607.pgn
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/alanine_dipeptide_water_184x/alanine.namd
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/alanine_dipeptide_water_184x/alanine.pdb
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/alanine_dipeptide_water_184x/alanine.psf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/argon_400/argon.par
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/argon_400/argon.lf.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/argon_400/argon.npt.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/argon_400/argon.pdb
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/argon_400/argon.psf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/argon_400/argon.vel.pdb
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/bpti_water_1101/bpti.par
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/bpti_water_1101/bpti.hmc.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/bpti_water_1101/bpti.lf.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/bpti_water_1101/bpti.pdb
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/bpti_water_1101/bpti.psf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/bpti_water_1101/bpti.shmc.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/bpti_water_14281/bpti.shake.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/bpti_water_14281/bpti.ewald.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/bpti_water_14281/bpti.mg.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/bpti_water_14281/bpti.namd
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/bpti_water_14281/bpti.par
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/bpti_water_14281/bpti.pbc.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/bpti_water_14281/bpti.pdb
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/bpti_water_14281/bpti.psf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/butane_4/runButaneTests.sh
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/butane_4/README
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/butane_4/UA_butane.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/butane_4/UA_butane.dhmc.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/butane_4/UA_butane.hmc.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/butane_4/UA_butane.lf.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/butane_4/UA_butane.par
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/butane_4/UA_butane.pdb
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/butane_4/UA_butane.psf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/butane_4/angleSetDHMC
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/butane_4/cleanOutput.bash
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/butane_4/dihedralSetDHMC
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/butane_4/procDihedralFile.awk
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/butane_4/runButaneResults.sh
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/alanine_dipeptide_23/ala_equil.pdb
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/alanine_dipeptide_23/ala_equil.psf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/alanine_dipeptide_23/ala_equilibrated.pdb
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/alanine_dipeptide_23/ala_equilibrated.pgn
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/decalanine_66/dihedralIndexSet
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/decalanine_66/alanine.BSplineMOLLY.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/decalanine_66/alanine.Equilibrium.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/decalanine_66/alanine.LF.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/decalanine_66/alanine.LFwDihedralOut.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/decalanine_66/alanine.PLF.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/decalanine_66/alanine.Shake.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/decalanine_66/alanine.par
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/decalanine_66/alanine.pdb
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/decalanine_66/alanine.psf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/decalanine_66/alanine.testSet
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/decalanine_66/alanine.water.pdb
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/decalanine_66/alanine.water.psf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/electrons_22/22el.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/electrons_22/22el.pos.xyz
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/electrons_22/22el.psf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/electrons_22/22el.vel.xyz
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/electrons_22/el.par
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/methane_ethane_xxx/iSGMD_README
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/methane_ethane_xxx/ethane_methane.par
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/methane_ethane_xxx/ethane_methane.trans
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/methane_ethane_xxx/ethane_methane_100.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/methane_ethane_xxx/ethane_methane_100_Pure_Trappe.coor.xyz
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/methane_ethane_xxx/ethane_methane_100_Pure_Trappe.psf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/methane_ethane_xxx/ethane_methane_100_Pure_Trappe.vel.xyz
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/methane_ethane_xxx/ethane_methane_100_Pure_Trappe.xsc
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/methane_ethane_xxx/ethane_methane_300.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/methane_ethane_xxx/ethane_methane_300_Pure_Trappe.coor.xyz
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/methane_ethane_xxx/ethane_methane_300_Pure_Trappe.psf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/methane_ethane_xxx/ethane_methane_300_Pure_Trappe.vel.xyz
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/methane_ethane_xxx/ethane_methane_300_Pure_Trappe.xsc
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/testset/test.tcsh
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/testset/README
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/testset/hmc.Bsp_PME.pb.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/testset/hmc.std.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/testset/lf.Ewald.pb.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/testset/lf.MG.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/testset/lf.PME.pb.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/testset/lf.std.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/testset/lf.std.pb.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/testset/shmc.Bsp_PME.pb.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/testset/shmc.std.pb.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/testset/slf.std.pb.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/water_216/water216.vel.pdb
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/water_216/water216.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/water_216/water216.coor.pdb
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/water_216/water216.new.pos.pdb
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/water_216/water216.new.vel.pdb
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/water_216/water216.par
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/water_216/water216.psf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/water_648/water648.tip3.psf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/water_648/water648.fluid.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/water_648/water648.fluid.pos.xyz
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/water_648/water648.ice.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/water_648/water648.ice.nvt.conf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/water_648/water648.ice.pos.xyz
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/water_648/water648.spce.par
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/water_648/water648.spce.psf
%%PORTEXAMPLES%%%%EXAMPLESDIR%%/water_648/water648.tip3.par
%%PORTEXAMPLES%%@dirrm %%EXAMPLESDIR%%/coulomb_309
%%PORTEXAMPLES%%@dirrm %%EXAMPLESDIR%%/alanine_dipeptide_water_184x
%%PORTEXAMPLES%%@dirrm %%EXAMPLESDIR%%/argon_400
%%PORTEXAMPLES%%@dirrm %%EXAMPLESDIR%%/bpti_water_1101
%%PORTEXAMPLES%%@dirrm %%EXAMPLESDIR%%/bpti_water_14281
%%PORTEXAMPLES%%@dirrm %%EXAMPLESDIR%%/butane_4
%%PORTEXAMPLES%%@dirrm %%EXAMPLESDIR%%/alanine_dipeptide_23
%%PORTEXAMPLES%%@dirrm %%EXAMPLESDIR%%/decalanine_66
%%PORTEXAMPLES%%@dirrm %%EXAMPLESDIR%%/electrons_22
%%PORTEXAMPLES%%@dirrm %%EXAMPLESDIR%%/methane_ethane_xxx
%%PORTEXAMPLES%%@dirrm %%EXAMPLESDIR%%/testset
%%PORTEXAMPLES%%@dirrm %%EXAMPLESDIR%%/water_216
%%PORTEXAMPLES%%@dirrm %%EXAMPLESDIR%%/water_648
%%PORTEXAMPLES%%@dirrm %%EXAMPLESDIR%%
|