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Martin Kurečka
Plumed AlphaFold
Commits
8d4e3e75
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Commit
8d4e3e75
authored
12 years ago
by
Carlo Camilloni
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MIN is an optional keyword for the restart
parent
138dec56
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src/BiasRatchet.cpp
+3
-4
3 additions, 4 deletions
src/BiasRatchet.cpp
with
3 additions
and
4 deletions
src/BiasRatchet.cpp
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3
−
4
View file @
8d4e3e75
...
...
@@ -10,7 +10,7 @@ namespace PLMD{
//+PLUMEDOC BIAS ABMD
/**
Adds a
n
ratchet-and-pawl like restraint on one or more variables
Adds a ratchet-and-pawl like restraint on one or more variables
\par Syntax
\verbatim
...
...
@@ -59,9 +59,9 @@ PLUMED_REGISTER_ACTION(BiasRatchet,"ABMD")
void
BiasRatchet
::
registerKeywords
(
Keywords
&
keys
){
Bias
::
registerKeywords
(
keys
);
keys
.
use
(
"ARG"
);
keys
.
add
(
"compulsory"
,
"TO"
,
"The array of
a
values
in the above equation
"
);
keys
.
add
(
"compulsory"
,
"TO"
,
"The array of
target
values"
);
keys
.
add
(
"compulsory"
,
"KAPPA"
,
"The array of force constants."
);
keys
.
add
(
"
compulsory"
,
"MIN"
,
"Also the array of a values in the above equation - I don't understand.
"
);
keys
.
add
(
"
optional"
,
"MIN"
,
"Array of starting values (usefull for restarting)
"
);
}
BiasRatchet
::
BiasRatchet
(
const
ActionOptions
&
ao
)
:
...
...
@@ -73,7 +73,6 @@ kappa(getNumberOfArguments(),0.0)
parseVector
(
"KAPPA"
,
kappa
);
plumed_assert
(
kappa
.
size
()
==
getNumberOfArguments
());
parseVector
(
"MIN"
,
min
);
plumed_assert
(
min
.
size
()
==
getNumberOfArguments
());
parseVector
(
"TO"
,
to
);
plumed_assert
(
to
.
size
()
==
getNumberOfArguments
());
checkRead
();
...
...
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