/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt43/ |
H A D | plumed.dat | 4 rmsd3: RMSD TYPE=OPTIMAL REFERENCE=test3.pdb NOPBC 7 stat: STATS ARG=rmsd0,rmsd1,rmsd2,rmsd3,rmsd4 PARAMETERS=1.496,1.496,1.337,1.336,2.329 8 statn: STATS ARG=rmsd0,rmsd1,rmsd2,rmsd3,rmsd4 PARAMETERS=1.496,1.496,1.337,1.336,2.329 NUMERICAL_D… 9 statsq: STATS ARG=rmsd0,rmsd1,rmsd2,rmsd3,rmsd4 PARAMETERS=1.496,1.496,1.337,1.336,2.329 SQDEVSUM
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/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt19/ |
H A D | COLVAR.res.reference | 2 #! FIELDS time rmsd0 rmsds0 rmsd1 rmsds1 rmsd2 rmsds2 rmsd3 rmsds3 rmsd4 rmsds4 sum @12.bias @12.fo… 8 #! FIELDS time rmsd0 rmsds0 rmsd1 rmsds1 rmsd2 rmsds2 rmsd3 rmsds3 rmsd4 rmsds4 sum @12.bias @12.fo…
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H A D | plumed.dat | 8 rmsd3: RMSD TYPE=OPTIMAL REFERENCE=test3.pdb NOPBC
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/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt19-mpi/ |
H A D | COLVAR.res.0.reference | 2 #! FIELDS time rmsd0 rmsds0 rmsd1 rmsds1 rmsd2 rmsds2 rmsd3 rmsds3 rmsd4 rmsds4 sum @12.bias @12.fo… 8 #! FIELDS time rmsd0 rmsds0 rmsd1 rmsds1 rmsd2 rmsds2 rmsd3 rmsds3 rmsd4 rmsds4 sum @12.bias @12.fo…
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H A D | COLVAR.res.1.reference | 2 #! FIELDS time rmsd0 rmsds0 rmsd1 rmsds1 rmsd2 rmsds2 rmsd3 rmsds3 rmsd4 rmsds4 sum @12.bias @12.fo… 8 #! FIELDS time rmsd0 rmsds0 rmsd1 rmsds1 rmsd2 rmsds2 rmsd3 rmsds3 rmsd4 rmsds4 sum @12.bias @12.fo…
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H A D | plumed.dat | 8 rmsd3: RMSD TYPE=OPTIMAL REFERENCE=test3.pdb NOPBC
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/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt0/ |
H A D | plumed.dat | 7 rmsd3: RMSD TYPE=OPTIMAL REFERENCE=test3.pdb NOPBC 31 ## DUMPDERIVATIVES ARG=rmsd3,rmsd3n FILE=check3
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | rmsd.F | 24 PUBLIC :: rmsd3 50 SUBROUTINE rmsd3(particle_set, r, r0, output_unit, weights, my_val, & subroutine 288 END SUBROUTINE rmsd3
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H A D | colvar_utils.F | 42 USE rmsd, ONLY: rmsd3 774 … CALL rmsd3(particles, colvar%rmsd_param%r_ref(:, i), colvar%rmsd_param%r_ref(:, 1), -1, & 786 …CALL rmsd3(particles, colvar%reaction_path_param%r_ref(:, i), colvar%reaction_path_param%r_ref(:, …
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H A D | colvar_methods.F | 92 USE rmsd, ONLY: rmsd3 4782 CALL rmsd3(particles, r, r0, output_unit=-1, my_val=my_rmsd, rotate=.TRUE.) 4907 CALL rmsd3(particles, r0, r, output_unit=-1, weights=weight, my_val=my_rmsd, & 5136 CALL rmsd3(particles, r, r0, output_unit=-1, rotate=.TRUE.) 5249 CALL rmsd3(particles, r0, r, output_unit=-1, weights=weight, my_val=my_rmsd, & 5556 …CALL rmsd3(my_particles, r, r0(:, 1), output_unit=-1, weights=weights, my_val=rmsd(1), rotate=.FAL… 5559 CALL rmsd3(my_particles, r, r0(:, 2), output_unit=-1, weights=weights, &
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | rmsd.F | 24 PUBLIC :: rmsd3 50 SUBROUTINE rmsd3(particle_set, r, r0, output_unit, weights, my_val, & subroutine 288 END SUBROUTINE rmsd3
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H A D | colvar_utils.F | 42 USE rmsd, ONLY: rmsd3 774 … CALL rmsd3(particles, colvar%rmsd_param%r_ref(:, i), colvar%rmsd_param%r_ref(:, 1), -1, & 786 …CALL rmsd3(particles, colvar%reaction_path_param%r_ref(:, i), colvar%reaction_path_param%r_ref(:, …
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H A D | colvar_methods.F | 92 USE rmsd, ONLY: rmsd3 4782 CALL rmsd3(particles, r, r0, output_unit=-1, my_val=my_rmsd, rotate=.TRUE.) 4907 CALL rmsd3(particles, r0, r, output_unit=-1, weights=weight, my_val=my_rmsd, & 5136 CALL rmsd3(particles, r, r0, output_unit=-1, rotate=.TRUE.) 5249 CALL rmsd3(particles, r0, r, output_unit=-1, weights=weight, my_val=my_rmsd, & 5556 …CALL rmsd3(my_particles, r, r0(:, 1), output_unit=-1, weights=weights, my_val=rmsd(1), rotate=.FAL… 5559 CALL rmsd3(my_particles, r, r0(:, 2), output_unit=-1, weights=weights, &
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
H A D | neb_utils.F | 73 USE rmsd, ONLY: rmsd3 120 CALL rmsd3(particle_set, coords%xyz(:, i), coords%xyz(:, i0), & 913 CALL rmsd3(particle_set, coords%xyz(:, i), coords%xyz(:, i - 1), iw, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
H A D | neb_utils.F | 73 USE rmsd, ONLY: rmsd3 120 CALL rmsd3(particle_set, coords%xyz(:, i), coords%xyz(:, i0), & 913 CALL rmsd3(particle_set, coords%xyz(:, i), coords%xyz(:, i - 1), iw, &
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/dports/audio/snack/snack2.2.10/generic/ |
H A D | jkGetF0.c | 1366 float rho3[BIGSORD+1], err3, rms3, rmsd3, b0, t, a2[BIGSORD+1], 1379 a2, rho3, (float *) NULL, &err3, &rmsd3, pre, w_type);
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