| /dports/science/plumed/plumed2-2.7.2/regtest/basic/rt54/ |
| H A D | helix-sub.gro.reference | 3 1ACE HH31 1 -0.911 -0.240 2.180
4 1ACE CH3 2 -0.893 -0.335 2.231
5 1ACE HH32 3 -0.950 -0.350 2.322
6 1ACE HH33 4 -0.907 -0.417 2.160
7 1ACE C 5 -0.745 -0.330 2.266
8 1ACE O 6 -0.691 -0.221 2.283
19 1ACE HH31 1 -0.022 -1.191 1.511
20 1ACE CH3 2 -0.086 -1.241 1.583
21 1ACE HH32 3 -0.085 -1.347 1.559
22 1ACE HH33 4 -0.041 -1.210 1.677
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/regtest/basic/rt32b/ |
| H A D | test5.gro.reference | 33 1ACE HH31 1 -0.910 -0.240 2.180
34 1ACE CH3 2 -0.893 -0.335 2.231
35 1ACE HH32 3 -0.950 -0.350 2.322
36 1ACE HH33 4 -0.907 -0.417 2.160
37 1ACE C 5 -0.745 -0.330 2.266
38 1ACE O 6 -0.691 -0.221 2.283
39 1ACE HH31 1 -0.910 -0.240 2.180
40 1ACE CH3 2 -0.893 -0.335 2.231
41 1ACE HH32 3 -0.950 -0.350 2.322
42 1ACE HH33 4 -0.907 -0.417 2.160
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/regtest/ves/rt-le-1d-initial-coeffs-2/ |
| H A D | traj.gro | 3 1ACE HH31 1 1.474 1.585 1.200
4 1ACE CH3 2 1.483 1.508 1.277
5 1ACE HH32 3 1.476 1.561 1.372
6 1ACE HH33 4 1.578 1.455 1.278
7 1ACE C 5 1.353 1.428 1.279
8 1ACE O 6 1.263 1.449 1.357
28 1ACE HH31 1 1.480 1.571 1.214
29 1ACE CH3 2 1.481 1.493 1.289
30 1ACE HH32 3 1.502 1.528 1.390
31 1ACE HH33 4 1.551 1.417 1.255
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/regtest/ves/rt-le-1d-outside/ |
| H A D | traj.gro | 3 1ACE HH31 1 1.474 1.585 1.200
4 1ACE CH3 2 1.483 1.508 1.277
5 1ACE HH32 3 1.476 1.561 1.372
6 1ACE HH33 4 1.578 1.455 1.278
7 1ACE C 5 1.353 1.428 1.279
8 1ACE O 6 1.263 1.449 1.357
28 1ACE HH31 1 1.480 1.571 1.214
29 1ACE CH3 2 1.481 1.493 1.289
30 1ACE HH32 3 1.502 1.528 1.390
31 1ACE HH33 4 1.551 1.417 1.255
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/regtest/ves/rt-le-1d-productcombination-welltempered/ |
| H A D | traj.gro | 3 1ACE HH31 1 1.474 1.585 1.200
4 1ACE CH3 2 1.483 1.508 1.277
5 1ACE HH32 3 1.476 1.561 1.372
6 1ACE HH33 4 1.578 1.455 1.278
7 1ACE C 5 1.353 1.428 1.279
8 1ACE O 6 1.263 1.449 1.357
28 1ACE HH31 1 1.480 1.571 1.214
29 1ACE CH3 2 1.481 1.493 1.289
30 1ACE HH32 3 1.502 1.528 1.390
31 1ACE HH33 4 1.551 1.417 1.255
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/ |
| H A D | traj.gro | 3 1ACE HH31 1 1.474 1.585 1.200
4 1ACE CH3 2 1.483 1.508 1.277
5 1ACE HH32 3 1.476 1.561 1.372
6 1ACE HH33 4 1.578 1.455 1.278
7 1ACE C 5 1.353 1.428 1.279
8 1ACE O 6 1.263 1.449 1.357
28 1ACE HH31 1 1.480 1.571 1.214
29 1ACE CH3 2 1.481 1.493 1.289
30 1ACE HH32 3 1.502 1.528 1.390
31 1ACE HH33 4 1.551 1.417 1.255
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/ |
| H A D | traj.gro | 3 1ACE HH31 1 1.474 1.585 1.200
4 1ACE CH3 2 1.483 1.508 1.277
5 1ACE HH32 3 1.476 1.561 1.372
6 1ACE HH33 4 1.578 1.455 1.278
7 1ACE C 5 1.353 1.428 1.279
8 1ACE O 6 1.263 1.449 1.357
28 1ACE HH31 1 1.480 1.571 1.214
29 1ACE CH3 2 1.481 1.493 1.289
30 1ACE HH32 3 1.502 1.528 1.390
31 1ACE HH33 4 1.551 1.417 1.255
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/regtest/ves/rt-opt-averaged-sgd-exp-decaying-aver/ |
| H A D | traj.gro | 3 1ACE HH31 1 1.474 1.585 1.200
4 1ACE CH3 2 1.483 1.508 1.277
5 1ACE HH32 3 1.476 1.561 1.372
6 1ACE HH33 4 1.578 1.455 1.278
7 1ACE C 5 1.353 1.428 1.279
8 1ACE O 6 1.263 1.449 1.357
28 1ACE HH31 1 1.480 1.571 1.214
29 1ACE CH3 2 1.481 1.493 1.289
30 1ACE HH32 3 1.502 1.528 1.390
31 1ACE HH33 4 1.551 1.417 1.255
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/regtest/ves/rt-opt-averaged-sgd-exp-decaying-aver-2/ |
| H A D | traj.gro | 3 1ACE HH31 1 1.474 1.585 1.200
4 1ACE CH3 2 1.483 1.508 1.277
5 1ACE HH32 3 1.476 1.561 1.372
6 1ACE HH33 4 1.578 1.455 1.278
7 1ACE C 5 1.353 1.428 1.279
8 1ACE O 6 1.263 1.449 1.357
28 1ACE HH31 1 1.480 1.571 1.214
29 1ACE CH3 2 1.481 1.493 1.289
30 1ACE HH32 3 1.502 1.528 1.390
31 1ACE HH33 4 1.551 1.417 1.255
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/regtest/ves/rt-opt-dummy/ |
| H A D | traj.gro | 3 1ACE HH31 1 1.474 1.585 1.200
4 1ACE CH3 2 1.483 1.508 1.277
5 1ACE HH32 3 1.476 1.561 1.372
6 1ACE HH33 4 1.578 1.455 1.278
7 1ACE C 5 1.353 1.428 1.279
8 1ACE O 6 1.263 1.449 1.357
28 1ACE HH31 1 1.480 1.571 1.214
29 1ACE CH3 2 1.481 1.493 1.289
30 1ACE HH32 3 1.502 1.528 1.390
31 1ACE HH33 4 1.551 1.417 1.255
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/regtest/ves/rt-opt-averaged-sgd-maskfile/ |
| H A D | traj.gro | 3 1ACE HH31 1 1.474 1.585 1.200
4 1ACE CH3 2 1.483 1.508 1.277
5 1ACE HH32 3 1.476 1.561 1.372
6 1ACE HH33 4 1.578 1.455 1.278
7 1ACE C 5 1.353 1.428 1.279
8 1ACE O 6 1.263 1.449 1.357
28 1ACE HH31 1 1.480 1.571 1.214
29 1ACE CH3 2 1.481 1.493 1.289
30 1ACE HH32 3 1.502 1.528 1.390
31 1ACE HH33 4 1.551 1.417 1.255
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/ |
| H A D | traj.gro | 3 1ACE HH31 1 1.474 1.585 1.200
4 1ACE CH3 2 1.483 1.508 1.277
5 1ACE HH32 3 1.476 1.561 1.372
6 1ACE HH33 4 1.578 1.455 1.278
7 1ACE C 5 1.353 1.428 1.279
8 1ACE O 6 1.263 1.449 1.357
28 1ACE HH31 1 1.480 1.571 1.214
29 1ACE CH3 2 1.481 1.493 1.289
30 1ACE HH32 3 1.502 1.528 1.390
31 1ACE HH33 4 1.551 1.417 1.255
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/regtest/ves/rt-le-1d-legendre-scaled-welltempered/ |
| H A D | traj.gro | 3 1ACE HH31 1 1.474 1.585 1.200
4 1ACE CH3 2 1.483 1.508 1.277
5 1ACE HH32 3 1.476 1.561 1.372
6 1ACE HH33 4 1.578 1.455 1.278
7 1ACE C 5 1.353 1.428 1.279
8 1ACE O 6 1.263 1.449 1.357
28 1ACE HH31 1 1.480 1.571 1.214
29 1ACE CH3 2 1.481 1.493 1.289
30 1ACE HH32 3 1.502 1.528 1.390
31 1ACE HH33 4 1.551 1.417 1.255
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/regtest/ves/rt-le-1d-multibias/ |
| H A D | traj.gro | 3 1ACE HH31 1 1.474 1.585 1.200
4 1ACE CH3 2 1.483 1.508 1.277
5 1ACE HH32 3 1.476 1.561 1.372
6 1ACE HH33 4 1.578 1.455 1.278
7 1ACE C 5 1.353 1.428 1.279
8 1ACE O 6 1.263 1.449 1.357
28 1ACE HH31 1 1.480 1.571 1.214
29 1ACE CH3 2 1.481 1.493 1.289
30 1ACE HH32 3 1.502 1.528 1.390
31 1ACE HH33 4 1.551 1.417 1.255
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/regtest/ves/rt-le-1d-initial-coeffs/ |
| H A D | traj.gro | 3 1ACE HH31 1 1.474 1.585 1.200
4 1ACE CH3 2 1.483 1.508 1.277
5 1ACE HH32 3 1.476 1.561 1.372
6 1ACE HH33 4 1.578 1.455 1.278
7 1ACE C 5 1.353 1.428 1.279
8 1ACE O 6 1.263 1.449 1.357
28 1ACE HH31 1 1.480 1.571 1.214
29 1ACE CH3 2 1.481 1.493 1.289
30 1ACE HH32 3 1.502 1.528 1.390
31 1ACE HH33 4 1.551 1.417 1.255
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/regtest/ves/rt-le-1d-multibias-restart/ |
| H A D | traj.gro | 3 1ACE HH31 1 1.474 1.585 1.200
4 1ACE CH3 2 1.483 1.508 1.277
5 1ACE HH32 3 1.476 1.561 1.372
6 1ACE HH33 4 1.578 1.455 1.278
7 1ACE C 5 1.353 1.428 1.279
8 1ACE O 6 1.263 1.449 1.357
28 1ACE HH31 1 1.480 1.571 1.214
29 1ACE CH3 2 1.481 1.493 1.289
30 1ACE HH32 3 1.502 1.528 1.390
31 1ACE HH33 4 1.551 1.417 1.255
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/regtest/ves/rt-le-1d-restart-start-afresh/ |
| H A D | traj.gro | 3 1ACE HH31 1 1.474 1.585 1.200
4 1ACE CH3 2 1.483 1.508 1.277
5 1ACE HH32 3 1.476 1.561 1.372
6 1ACE HH33 4 1.578 1.455 1.278
7 1ACE C 5 1.353 1.428 1.279
8 1ACE O 6 1.263 1.449 1.357
28 1ACE HH31 1 1.480 1.571 1.214
29 1ACE CH3 2 1.481 1.493 1.289
30 1ACE HH32 3 1.502 1.528 1.390
31 1ACE HH33 4 1.551 1.417 1.255
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/regtest/ves/rt-le-1d-static-bias-cutoff/ |
| H A D | traj.gro | 3 1ACE HH31 1 1.474 1.585 1.200
4 1ACE CH3 2 1.483 1.508 1.277
5 1ACE HH32 3 1.476 1.561 1.372
6 1ACE HH33 4 1.578 1.455 1.278
7 1ACE C 5 1.353 1.428 1.279
8 1ACE O 6 1.263 1.449 1.357
28 1ACE HH31 1 1.480 1.571 1.214
29 1ACE CH3 2 1.481 1.493 1.289
30 1ACE HH32 3 1.502 1.528 1.390
31 1ACE HH33 4 1.551 1.417 1.255
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/regtest/ves/rt-le-1d-uniform-2/ |
| H A D | traj.gro | 3 1ACE HH31 1 1.474 1.585 1.200
4 1ACE CH3 2 1.483 1.508 1.277
5 1ACE HH32 3 1.476 1.561 1.372
6 1ACE HH33 4 1.578 1.455 1.278
7 1ACE C 5 1.353 1.428 1.279
8 1ACE O 6 1.263 1.449 1.357
28 1ACE HH31 1 1.480 1.571 1.214
29 1ACE CH3 2 1.481 1.493 1.289
30 1ACE HH32 3 1.502 1.528 1.390
31 1ACE HH33 4 1.551 1.417 1.255
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/regtest/ves/rt-le-1d-welltempered-final-targetdist-written/ |
| H A D | traj.gro | 3 1ACE HH31 1 1.474 1.585 1.200
4 1ACE CH3 2 1.483 1.508 1.277
5 1ACE HH32 3 1.476 1.561 1.372
6 1ACE HH33 4 1.578 1.455 1.278
7 1ACE C 5 1.353 1.428 1.279
8 1ACE O 6 1.263 1.449 1.357
28 1ACE HH31 1 1.480 1.571 1.214
29 1ACE CH3 2 1.481 1.493 1.289
30 1ACE HH32 3 1.502 1.528 1.390
31 1ACE HH33 4 1.551 1.417 1.255
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/regtest/ves/rt-le-1d-welltempered-final-targetdist-written-2/ |
| H A D | traj.gro | 3 1ACE HH31 1 1.474 1.585 1.200
4 1ACE CH3 2 1.483 1.508 1.277
5 1ACE HH32 3 1.476 1.561 1.372
6 1ACE HH33 4 1.578 1.455 1.278
7 1ACE C 5 1.353 1.428 1.279
8 1ACE O 6 1.263 1.449 1.357
28 1ACE HH31 1 1.480 1.571 1.214
29 1ACE CH3 2 1.481 1.493 1.289
30 1ACE HH32 3 1.502 1.528 1.390
31 1ACE HH33 4 1.551 1.417 1.255
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/regtest/ves/rt-le-1d-welltempered-mpi/ |
| H A D | traj.gro | 3 1ACE HH31 1 1.474 1.585 1.200
4 1ACE CH3 2 1.483 1.508 1.277
5 1ACE HH32 3 1.476 1.561 1.372
6 1ACE HH33 4 1.578 1.455 1.278
7 1ACE C 5 1.353 1.428 1.279
8 1ACE O 6 1.263 1.449 1.357
28 1ACE HH31 1 1.480 1.571 1.214
29 1ACE CH3 2 1.481 1.493 1.289
30 1ACE HH32 3 1.502 1.528 1.390
31 1ACE HH33 4 1.551 1.417 1.255
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/regtest/ves/rt-le-2d-uniform/ |
| H A D | traj.gro | 3 1ACE HH31 1 1.474 1.585 1.200
4 1ACE CH3 2 1.483 1.508 1.277
5 1ACE HH32 3 1.476 1.561 1.372
6 1ACE HH33 4 1.578 1.455 1.278
7 1ACE C 5 1.353 1.428 1.279
8 1ACE O 6 1.263 1.449 1.357
28 1ACE HH31 1 1.480 1.571 1.214
29 1ACE CH3 2 1.481 1.493 1.289
30 1ACE HH32 3 1.502 1.528 1.390
31 1ACE HH33 4 1.551 1.417 1.255
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/regtest/ves/rt-le-2d-uniform-2/ |
| H A D | traj.gro | 3 1ACE HH31 1 1.474 1.585 1.200
4 1ACE CH3 2 1.483 1.508 1.277
5 1ACE HH32 3 1.476 1.561 1.372
6 1ACE HH33 4 1.578 1.455 1.278
7 1ACE C 5 1.353 1.428 1.279
8 1ACE O 6 1.263 1.449 1.357
28 1ACE HH31 1 1.480 1.571 1.214
29 1ACE CH3 2 1.481 1.493 1.289
30 1ACE HH32 3 1.502 1.528 1.390
31 1ACE HH33 4 1.551 1.417 1.255
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/regtest/ves/rt-le-1d-welltempered-restart/ |
| H A D | traj.gro | 3 1ACE HH31 1 1.474 1.585 1.200
4 1ACE CH3 2 1.483 1.508 1.277
5 1ACE HH32 3 1.476 1.561 1.372
6 1ACE HH33 4 1.578 1.455 1.278
7 1ACE C 5 1.353 1.428 1.279
8 1ACE O 6 1.263 1.449 1.357
28 1ACE HH31 1 1.480 1.571 1.214
29 1ACE CH3 2 1.481 1.493 1.289
30 1ACE HH32 3 1.502 1.528 1.390
31 1ACE HH33 4 1.551 1.417 1.255
[all …]
|