diff --git a/user-doc/Group.txt b/user-doc/Group.txt index b20dc6aed04a411f510235e3d5394f6a08e02720..cae30d8ed7cacf6a71efb34acb9119682beed3e1 100644 --- a/user-doc/Group.txt +++ b/user-doc/Group.txt @@ -28,11 +28,16 @@ In addition, for certain colvars, pdb files can be read in using the following k The information on the molecules in your system can either be provided in the form of a pdb file or as a set of lists of atoms that describe the various chains in your system using \ref MOLINFO. If a pdb file is used plumed the MOLINFO command will endeavor to recognize the various chains and residues that make up the molecules in your system using the chainIDs and resnumbers from -the pdb file. You can then use this information in later commands to specify atom lists in terms residues. For example using -this command you can find the backbone atoms in your structure automatically, or you can select automatically the torsion -angles of a protein. - -The following example shows how to use \ref MOLINFO with \ref TORSION : +the pdb file. You can then use this information in later commands to specify atom lists in terms residues (only in collective variables +where this has been implemented). For example using this command you can find the backbone atoms in your structure automatically (i.e. +\ref ALPHARMSD, \ref ANTIBETARMSD and \ref PARABETARMSD). +Using MOLINFO with a protein's pdb extend the possibility of atoms selection using the @ special symbol. Current registered keywords for +protein molecules are: \@phi-#, \@psi-#, \@omega-# and \@chi1-#; these keyword can be used everywhere ATOMS are requested in input, but are useful +in particular with Collective Variables based on torsion angles (i.e. \ref TORSION, \ref ALPHABETA, \ref DIHCOR). +In the future more shortcut will be added for proteins and nucleic acid. + +The following example shows how to use \ref MOLINFO with \ref TORSION to calculate the torsion angles phi and psi for the first and fourth residue +of the protein, respectively.: \verbatim MOLINFO MOLTYPE=protein STRUCTURE=myprotein.pdb diff --git a/user-doc/Syntax.txt b/user-doc/Syntax.txt index 69777ac15ef269331b71ada2d70690b8b041460f..6658d9b739dc484e8013ca30cd117807128f357a 100644 --- a/user-doc/Syntax.txt +++ b/user-doc/Syntax.txt @@ -8,15 +8,6 @@ one or more collective variables, perhaps calculating a function of these CVs some free energy method. A very brief introduction to the syntax used in the PLUMED input file is provided in this <a href="http://www.youtube.com/watch?v=PxJP16qNCYs"> 10-minute video </a>. -More information on the input syntax as well as details on the the various trajectory -analsyis tools that come with PLUMED are given in: - -- \ref Colvar tells you about the functions of the positions atoms that PLUMED can calculate. -- \ref Function tells you about the functions of collective variables that PLUMED can calculate. -- \ref Analysis tells you about the various forms of analysis you can run on trajectories using PLUMED. -- \ref Bias tells you about the methods that you can use to bias molecular dynamics simulations with PLUMED. - - Within this input file every line is an instruction for PLUMED to perform some particular action. This could be the calculation of a colvar, an occasional analysis of the trajectory or a biassing of the dynamics. The first word in these lines specify what particular action is to be performed. This is then followed by a number of keywords