edu.duke.cs.osprey
3.3
edu.duke.cs.osprey
/
edu.duke.cs.osprey.service.amber
/
SQM
SQM
object
SQM
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Types
Types
Error
Type
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enum
ErrorType
:
Enum
<
SQM.ErrorType
>
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Options
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data
class
Options
(
qmTheory
:
String
,
grmsTol
:
Double
,
scfConv
:
Double
,
ndiisAttempts
:
Int
,
maxCyc
:
Int
,
ntpr
:
Int
)
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See AMBER 19 manual pg 148
Results
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data
class
Results
(
exitCode
:
Int
?
,
console
:
List
<
String
>
?
,
inFile
:
String
,
outFile
:
String
?
)
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