|
51 | 51 | "tooltips": ["DISTANCE", "ATOMS", "RESTRAINT", "ARG", "KAPPA", "AT", "LABEL", "RESTRAINT", "ARG", "KAPPA", "AT", "LABEL", "SLOPE"],
|
52 | 52 | "badges": ["pass"]
|
53 | 53 | },
|
54 |
| - { |
55 |
| - "input": "phi: TORSION ATOMS=1,2,3,4 \nrp: RESTRAINT ARG=phi AT=1 KAPPA=50.0 \n hh: WHAM_HISTOGRAM ARG=phi BIAS=rp.bias TEMP=300 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=50", |
56 |
| - "index": 7, |
57 |
| - "actions": ["WHAM_HISTOGRAM", "TORSION", "COLLECT_FRAMES", "HISTOGRAM", "RESTRAINT", "REWEIGHT_WHAM"], |
58 |
| - "tooltips": ["TORSION", "ATOMS", "RESTRAINT", "ARG", "AT", "KAPPA", "RESTRAINT", "ARG", "AT", "KAPPA", "SLOPE", "WHAM_HISTOGRAM", "ARG", "BIAS", "TEMP", "GRID_MIN", "GRID_MAX", "GRID_BIN", "WHAM_HISTOGRAM", "ARG", "BIAS", "TEMP", "GRID_MIN", "GRID_MAX", "GRID_BIN", "STRIDE", "REWEIGHT_WHAM", "ARG", "TEMP", "COLLECT_FRAMES", "LOGWEIGHTS", "STRIDE", "ARG", "HISTOGRAM", "ARG", "GRID_MIN", "GRID_MAX", "GRID_BIN", "KERNEL"], |
59 |
| - "badges": ["pass"] |
60 |
| - }, |
61 |
| - { |
62 |
| - "input": "phi: TORSION ATOMS=1,2,3,4 \nrp: RESTRAINT ARG=phi AT=1 KAPPA=50.0 \n hh: WHAM_HISTOGRAM ... \n ARG=phi BIAS=rp.bias TEMP=300 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=50 \n ...", |
63 |
| - "index": 8, |
64 |
| - "actions": ["WHAM_HISTOGRAM", "TORSION", "COLLECT_FRAMES", "HISTOGRAM", "RESTRAINT", "REWEIGHT_WHAM"], |
65 |
| - "tooltips": ["TORSION", "ATOMS", "RESTRAINT", "ARG", "AT", "KAPPA", "RESTRAINT", "ARG", "AT", "KAPPA", "SLOPE", "WHAM_HISTOGRAM", "ARG", "BIAS", "TEMP", "GRID_MIN", "GRID_MAX", "GRID_BIN", "WHAM_HISTOGRAM", "ARG", "BIAS", "TEMP", "GRID_MIN", "GRID_MAX", "GRID_BIN", "STRIDE", "REWEIGHT_WHAM", "ARG", "TEMP", "COLLECT_FRAMES", "LOGWEIGHTS", "STRIDE", "ARG", "HISTOGRAM", "ARG", "GRID_MIN", "GRID_MAX", "GRID_BIN", "KERNEL"], |
66 |
| - "badges": ["pass"] |
67 |
| - }, |
68 | 54 | {
|
69 | 55 | "input": "phi: TORSION __FILL__ \nd: DISTANCE ATOMS=1,2 __FILL__ \nPRINT ARG=__FILL__ FILE=colvar \n#SOLUTION \nphi: TORSION ATOMS=1,2,3,4 \nd: DISTANCE ATOMS=1,2 COMPONENTS \nPRINT ARG=phi,d.z FILE=colvar",
|
70 | 56 | "index": 9,
|
|
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