diff --git a/src/secondarystructure/AlphaRMSD.cpp b/src/secondarystructure/AlphaRMSD.cpp index 887366bd6df8be11ddc046d45011c11f91337bcc..643f4cb5e24068a7604c8f70866d2d5706412092 100644 --- a/src/secondarystructure/AlphaRMSD.cpp +++ b/src/secondarystructure/AlphaRMSD.cpp @@ -73,6 +73,14 @@ MOLINFO STRUCTURE=helix.pdb hh: ALPHARMSD RESIDUES=all \endplumedfile +Here the same is done use RMSD instead of DRMSD + +\plumedfile +MOLINFO STRUCTURE=helix.pdb +WHOLEMOLECULES ENTITY0=1-100 +hh: ALPHARMSD RESIDUES=all TYPE=OPTIMAL R_0=0.1 +\endplumedfile + */ //+ENDPLUMEDOC diff --git a/src/secondarystructure/AntibetaRMSD.cpp b/src/secondarystructure/AntibetaRMSD.cpp index 50fd34f53e06abdd7109caa3eb84130a7d7e2c95..fe843bd755b33a719a11f37301aba1153a075c46 100644 --- a/src/secondarystructure/AntibetaRMSD.cpp +++ b/src/secondarystructure/AntibetaRMSD.cpp @@ -72,9 +72,16 @@ protein that are in an antiparallel beta sheet configuration. \plumedfile MOLINFO STRUCTURE=beta.pdb -ab: ANTIBETARMSD RESIDUES=all STRANDS_CUTOFF=1 +ab: ANTIBETARMSD RESIDUES=all STRANDS_CUTOFF=1 \endplumedfile +Here the same is done use RMSD instead of DRMSD + +\plumedfile +MOLINFO STRUCTURE=helix.pdb +WHOLEMOLECULES ENTITY0=1-100 +hh: ANTIBETARMSD RESIDUES=all TYPE=OPTIMAL R_0=0.1 STRANDS_CUTOFF=1 +\endplumedfile */ //+ENDPLUMEDOC diff --git a/src/secondarystructure/ParabetaRMSD.cpp b/src/secondarystructure/ParabetaRMSD.cpp index 77d8e65ee8cd7bdc18b4190b5933c57f386a8d21..4329edd6ee6e70ca9886796536c4b04e0a6ccfe6 100644 --- a/src/secondarystructure/ParabetaRMSD.cpp +++ b/src/secondarystructure/ParabetaRMSD.cpp @@ -75,6 +75,14 @@ MOLINFO STRUCTURE=beta.pdb pb: PARABETARMSD RESIDUES=all STRANDS_CUTOFF=1 \endplumedfile +Here the same is done use RMSD instead of DRMSD + +\plumedfile +MOLINFO STRUCTURE=helix.pdb +WHOLEMOLECULES ENTITY0=1-100 +hh: PARABETARMSD RESIDUES=all TYPE=OPTIMAL R_0=0.1 STRANDS_CUTOFF=1 +\endplumedfile + */ //+ENDPLUMEDOC