Project ID: plumID:23.031
Source: 1mfy/00-APO/2-Production/plumed.dat
Originally used with PLUMED version: 2.10
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
# Reference PDBMOLINFOThis command is used to provide information on the molecules that are present in your system. More detailsSTRUCTURE=conf_emin_PLUMED.pdba file in pdb format containing a reference structureWHOLE# Define RNA nucleic backbone rna:The reference structure is whole, iGROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsATOMS=1,2,5,6,32,35,36,39,40,66,69,70,73,74,96,99,100,103,104,129,132,133,136,137,163,166,167,170,171,196,199,200,203,204,229,232,233,236,237,262,265,266,269,270,293,296,297,300,301,326,329,330,333,334,359,362,363,366,367,393,396,397,400,401,427,430,431,434,435,458,461,462,465,466,488,491,492,495,496,518,521,522,525,526,549,552,553,556,557,583,586,587,590,591,617,620,621,624,625,648,651,652,655,656,679,682,683,686,687,709,712,713,716,717,743,746,747,750,751,774,777,778,781,782,804,807,808,811,812,834,837,838,841,842,864,867,868,871,872,895,898,899,902,903,929,932,933,936,937,960,963,964,967,968 # Reconstruct RNA PBCthe numerical indexes for the set of atoms in the groupWHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More detailsENTITY0=rnathe atoms that make up a molecule that you wish to alignEMSTDefine atoms sequence in entities using an Euclidean minimum spanning treeSTRIDE=1the frequency with which molecules are reassembled
# Define shadow RMSD on RNA backbone rmsd:SHADOWCommunicate atoms positions among replicas and calculate the RMSD with respect to a mother (reference) simulation. More detailsATOMS=rnaatoms for which we calculate the shadow RMSDNOPBCignore the periodic boundary conditions when calculating distancesUPDATE=100stride for updating reference coordinatesREFERENCE# Add upper wall uws:this is the reference replicaUPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=rmsdthe arguments on which the bias is actingAT=0.2the positions of the wallKAPPA=10000.0the force constant for the wallSTRIDE=1the frequency with which the forces due to the bias should be calculated
# Print useful infoPrint quantities to a file. More detailsFILE=COLVARthe name of the file on which to output these quantitiesSTRIDE=500the frequency with which the quantities of interest should be outputARG=rmsd,uws.biasthe input for this action is the scalar output from one or more other actions