diff --git a/src/eds/EDS.cpp b/src/eds/EDS.cpp index dfc68dfe95b726dded182a773a52622d8563ab6d..d17321cd34666aaac76704852925b98eadea0bea 100644 --- a/src/eds/EDS.cpp +++ b/src/eds/EDS.cpp @@ -89,37 +89,51 @@ PRINT ARG=dist,dist2,eds.dist_coupling,eds.dist2_coupling,eds.bias,eds.force2 FI Rather than trying to find the coupling constants adaptively, one can ramp up to a constant value. \plumedfile +dist: DISTANCE ATOMS=1,2 +dist2: COMBINE ARG=dist POWERS=2 PERIODIC=NO + #ramp couplings from 0,0 to -1,1 over 50000 steps eds: EDS ARG=dist,dist2 CENTER=2.0,1.0 FIXED=-1,1 RAMP PERIOD=50000 TEMP=1.0 #same as above, except starting at -0.5,0.5 rather than default of 0,0 -eds: EDS ARG=dist,dist2 CENTER=2.0,1.0 FIXED=-1,1 INIT=-0.5,0.5 RAMP PERIOD=50000 TEMP=1.0 +eds2: EDS ARG=dist,dist2 CENTER=2.0,1.0 FIXED=-1,1 INIT=-0.5,0.5 RAMP PERIOD=50000 TEMP=1.0 \endplumedfile A restart file can be added to dump information needed to restart/continue simulation using these parameters every PERIOD. \plumedfile +dist: DISTANCE ATOMS=1,2 +dist2: COMBINE ARG=dist POWERS=2 PERIODIC=NO + #add the option to write to a restart file eds: EDS ARG=dist,dist2 CENTER=2.0,1.0 PERIOD=50000 TEMP=1.0 OUT_RESTART=restart.dat \endplumedfile Read in a previous restart file. Adding RESTART flag makes output append \plumedfile -eds: EDS ARG=dist,dist2 CENTER=2.0,1.0 PERIOD=50000 TEMP=1.0 IN_RESTART=restart.dat RESTART +d1: DISTANCE ATOMS=1,2 + +eds: EDS ARG=d1 CENTER=2.0 PERIOD=50000 TEMP=1.0 IN_RESTART=restart.dat RESTART=YES \endplumedfile Read in a previous restart file and freeze the bias at the final level from the previous simulation \plumedfile -eds: EDS ARG=dist,dist2 CENTER=2.0,1.0 TEMP=1.0 IN_RESTART=restart.dat FREEZE +d1: DISTANCE ATOMS=1,2 + +eds: EDS ARG=d1 CENTER=2.0 TEMP=1.0 IN_RESTART=restart.dat FREEZE \endplumedfile Read in a previous restart file and freeze the bias at the mean from the previous simulation \plumedfile -eds: EDS ARG=dist,dist2 CENTER=2.0,1.0 TEMP=1.0 IN_RESTART=restart.dat FREEZE MEAN +d1: DISTANCE ATOMS=1,2 + +eds: EDS ARG=d1 CENTER=2.0 TEMP=1.0 IN_RESTART=restart.dat FREEZE MEAN \endplumedfile Read in a previous restart file and continue the bias, but use the mean from the previous run as the starting point \plumedfile -eds: EDS ARG=dist,dist2 CENTER=2.0,1.0 PERIOD=50000 TEMP=1.0 IN_RESTART=restart.dat MEAN +d1: DISTANCE ATOMS=1,2 + +eds: EDS ARG=d1 CENTER=2.0 PERIOD=50000 TEMP=1.0 IN_RESTART=restart.dat FREEZE MEAN \endplumedfile