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Commit 4ffee2fd authored by Giovanni Bussi's avatar Giovanni Bussi
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Fixes

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...@@ -298,7 +298,7 @@ PRINT ARG=phi,psi FILE=COLVAR_CONCAT ...@@ -298,7 +298,7 @@ PRINT ARG=phi,psi FILE=COLVAR_CONCAT
# As a good practice, remember that there might be multiple bias # As a good practice, remember that there might be multiple bias
# potential applied (e.g. METAD and a RESTRAINT). # potential applied (e.g. METAD and a RESTRAINT).
# to be sure that you include all of them, just combine them: # to be sure that you include all of them, just combine them:
bias: COMBINE ARG=*.bias bias: COMBINE ARG=*.bias PERIODIC=NO
# here omit STRIDE, so that you will print the bias # here omit STRIDE, so that you will print the bias
# for all the frames in your concatenated trajectory # for all the frames in your concatenated trajectory
PRINT FILE=COLVAR_WHAM ARG=bias PRINT FILE=COLVAR_WHAM ARG=bias
...@@ -373,7 +373,7 @@ can be implemented with PLUMED + GROMACS using \cite bussi2013mp). ...@@ -373,7 +373,7 @@ can be implemented with PLUMED + GROMACS using \cite bussi2013mp).
Repeat the exercize above (that is: running replica exchange MD simulation and analyze the result) Repeat the exercize above (that is: running replica exchange MD simulation and analyze the result)
but using only three replicas: but using only three replicas:
- two unbiased replicas. - two unbiased replicas.
- one biased replica along psi - one biased replica along psi.
Compute as before the relative population of the two minima. Which is the result? What can you learn from this example? Compute as before the relative population of the two minima. Which is the result? What can you learn from this example?
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