diff --git a/src/logmfd/LogMFD.cpp b/src/logmfd/LogMFD.cpp index 433eb739b9b68b6c9ade7a3aaa3acfa5de0b4720..686c738ec86033236e0c40a1b127d1cc05c34ba6 100644 --- a/src/logmfd/LogMFD.cpp +++ b/src/logmfd/LogMFD.cpp @@ -218,7 +218,7 @@ to the fictitious dynamical variables in LogMFD/PD. plumed.dat \plumedfile -UNITS TIME=fs LENGTH=1.0 ENERGY=kcal/mol Mass=1.0 CHARGE=1.0 +UNITS TIME=fs LENGTH=1.0 ENERGY=kcal/mol MASS=1.0 CHARGE=1.0 phi: TORSION ATOMS=5,7,9,15 psi: TORSION ATOMS=7,9,15,17 @@ -248,9 +248,9 @@ to execute a LogMFD run with Gromacs-MD. Here TOPO/topol0.tpr is an input file which contains atomic coordinates and Gromacs parameters. -\plumedfile +\verbatim gmx_mpi mdrun -s TOPO/topol0.tpr -plumed -\endplumedfile +\endverbatim This command will output files named logmfd.out and replica.out. @@ -258,7 +258,7 @@ The output file logmfd.out records free energy and all fictitious dynamical vari logmfd.out -\plumedfile +\verbatim # LogMFD # CVs : phi psi # Mass for CV particles : 5000000.000000000 5000000.000000000 @@ -270,13 +270,13 @@ logmfd.out 2 4.99836196 308.26124159 0.00000000 0.00000000 -2.85588436 0.00035005 4.71247605 2.79233863 0.00035000 -0.00532474 3 4.99743572 308.28344595 0.00000000 0.00000000 -2.85570932 0.00035007 5.34358230 2.79251363 0.00035000 -0.05119816 ... -\endplumedfile +\endverbatim The output file replica.out records all collective variables at every MFD step. replica.out -\plumedfile +\verbatim # Replica No. 0 of 1. # 1:iter_md, 2:work, 3:weight, # 4:phi(q) @@ -285,7 +285,7 @@ replica.out 2 -1.638105e-03 1.000000e+00 -2.80893462 2.79211039 3 -2.564398e-03 1.000000e+00 -2.80244854 2.79182665 ... -\endplumedfile +\endverbatim \subsection Example-LogPD Example of LogPD @@ -293,9 +293,9 @@ Use the following command line to execute a LogPD run using two MD replicas (not Here TOPO/topol0.tpr and TOPO/topol1.tpr are input files which contain atomic coordinates of each replica and Gromacs parameters. -\plumedfile +\verbatim mpirun -np 2 gmx_mpi mdrun -s TOPO/topol -plumed -multi 2 -\endplumedfile +\endverbatim This command will output files named logmfd.out, replica.out.0 and replica.out.1. @@ -303,7 +303,7 @@ The output file logmfd.out records free energy and all fictitious dynamical vari logmfd.out -\plumedfile +\verbatim # LogPD, replica parallel of LogMFD # number of replica : 2 # CVs : phi psi @@ -316,14 +316,14 @@ logmfd.out 2 5.00476934 308.10774854 0.00000000 0.00000000 -0.95919679 0.00034989 -11.20093553 0.78941467 0.00034999 -3.21098229 3 5.00702463 308.05376594 0.00000000 0.00000000 -0.95902187 0.00034983 -10.81712171 0.78958965 0.00034998 -2.07196718 ... -\endplumedfile +\endverbatim The output file replica.out.0 records all collective variables of replica No.0 at every MFD step. replica.out.0 -\plumedfile +\verbatim # Replica No. 0 of 2. # 1:iter_md, 2:work, 3:weight, # 4:phi(q) @@ -332,13 +332,13 @@ replica.out.0 2 3.466179e-03 5.010942e-01 -1.05020764 0.78731283 3 4.927870e-03 5.017619e-01 -1.04968867 0.79635198 ... -\endplumedfile +\endverbatim The output file replica.out.1 records all collective variables of replica No.1 at every MFD step. replica.out.1 -\plumedfile +\verbatim # Replica No. 1 of 2. # 1:iter_md, 2:work, 3:weight, # 4:phi(q) @@ -347,7 +347,7 @@ replica.out.1 2 6.075530e-03 4.989058e-01 -1.09264741 0.72681448 3 9.129358e-03 4.982381e-01 -1.08517238 0.74084241 ... -\endplumedfile +\endverbatim */ //+ENDPLUMEDOC