Home
last modified time | relevance | path

Searched refs:rmsd3 (Results 1 – 16 of 16) sorted by relevance

/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt43/
H A Dplumed.dat4 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
/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt19/
H A DCOLVAR.res.reference2 #! 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…
H A Dplumed.dat8 rmsd3: RMSD TYPE=OPTIMAL REFERENCE=test3.pdb NOPBC
/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt19-mpi/
H A DCOLVAR.res.0.reference2 #! 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…
H A DCOLVAR.res.1.reference2 #! 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…
H A Dplumed.dat8 rmsd3: RMSD TYPE=OPTIMAL REFERENCE=test3.pdb NOPBC
/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt0/
H A Dplumed.dat7 rmsd3: RMSD TYPE=OPTIMAL REFERENCE=test3.pdb NOPBC
31 ## DUMPDERIVATIVES ARG=rmsd3,rmsd3n FILE=check3
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Drmsd.F24 PUBLIC :: rmsd3
50 SUBROUTINE rmsd3(particle_set, r, r0, output_unit, weights, my_val, & subroutine
288 END SUBROUTINE rmsd3
H A Dcolvar_utils.F42 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(:, …
H A Dcolvar_methods.F92 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, &
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Drmsd.F24 PUBLIC :: rmsd3
50 SUBROUTINE rmsd3(particle_set, r, r0, output_unit, weights, my_val, & subroutine
288 END SUBROUTINE rmsd3
H A Dcolvar_utils.F42 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(:, …
H A Dcolvar_methods.F92 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, &
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dneb_utils.F73 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, &
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dneb_utils.F73 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, &
/dports/audio/snack/snack2.2.10/generic/
H A DjkGetF0.c1366 float rho3[BIGSORD+1], err3, rms3, rmsd3, b0, t, a2[BIGSORD+1],
1379 a2, rho3, (float *) NULL, &err3, &rmsd3, pre, w_type);