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Martin Kurečka
Plumed AlphaFold
Commits
64bfd929
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Commit
64bfd929
authored
5 years ago
by
Gareth Tribello
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Fixed inputs for EDS so that they run with plumed. Please check
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44f23e26
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src/eds/EDS.cpp
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src/eds/EDS.cpp
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64bfd929
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@@ -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
eds
2
: 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
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