diff --git a/src/colvar/CS2Backbone.cpp b/src/colvar/CS2Backbone.cpp index 309b7a43afe227a881d7188bc2d6964ff191504d..37b9b18a4d6d990205f51983c192c8ddfab8e8bc 100644 --- a/src/colvar/CS2Backbone.cpp +++ b/src/colvar/CS2Backbone.cpp @@ -141,7 +141,7 @@ case 2: \verbatim WHOLEMOLECULES ENTITY0=1-174 -cs: CS2BACKBONE ATOMS=1-174 DATA=data/ FF=a03_gromacs.mdb FLAT=1.0 NRES=13 TERMINI=DEFAULT,NONE CYS-DISU PRINT=1000 +cs: CS2BACKBONE ATOMS=1-174 DATA=data/ FF=a03_gromacs.mdb FLAT=1.0 NRES=13 TERMINI=DEFAULT,NONE CYS-DISU WRITE_CS=1000 PRINT ARG=cs \endverbatim @@ -179,7 +179,7 @@ void CS2Backbone::registerKeywords( Keywords& keys ){ keys.add("compulsory","FF","a03_gromacs.mdb","The ALMOST force-field to map the atoms' names."); keys.add("compulsory","FLAT","1.0","Flat region in the scoring function."); keys.add("compulsory","NEIGH_FREQ","10","Period in step for neighbour list update."); - keys.add("compulsory","WRITE_CS","0","Write chemical shifts period."); + keys.add("compulsory","WRITE_CS","0","Write the back-calculated chemical shifts every # steps."); keys.add("compulsory","NRES","Number of residues, corresponding to the number of chemical shifts."); keys.add("optional","TERMINI","Defines the protonation states of the chain-termini."); keys.addFlag("CYS-DISU",false,"Set to TRUE if your system has disulphide bridges."); @@ -385,6 +385,8 @@ void CS2Backbone::calculate() if(printout) { string csfile; char tmps1[21], tmps2[21]; + // add to the name the label of the cv in such a way to have different files + // when there is more than one defined variable sprintf(tmps1, "%li", getStep()); if(ensemble) { sprintf(tmps2, "%i", multi_sim_comm.Get_rank());