Index

A

add_mdmodule() (gmxapi._gmxapi.Context method)

api_is_at_least() (in module gmxapi.version) ApiError

C

close() (gmxapi._gmxapi.MDSession method) commandline_operation() (in module gmxapi)

concatenate_lists() (in module gmxapi) Context (class in gmxapi._gmxapi) copy_tprfile() (in module gmxapi._gmxapi)

D

DataShapeError

E

environment variable gmxapi_DIR PATH, [1]

Error Exception extract() (gmxapi._gmxapi.SimulationParameters method)

F

FeatureNotAvailableError

from_tpr() (in module gmxapi._gmxapi) function_wrapper() (in module gmxapi)

G

gmxapi (module) gmxapi._gmxapi (module) gmxapi._logging (module)

gmxapi.exceptions (module) gmxapi.version (module) gmxapi_DIR

H

has_feature() (in module gmxapi.version)

J

join_arrays() (in module gmxapi)

L

launch() (gmxapi._gmxapi.MDSystem method)

logical_not() (in module gmxapi)

M

major (in module gmxapi.version) make_constant() (in module gmxapi) MDArgs (class in gmxapi._gmxapi) mdrun() (in module gmxapi)

MDSession (class in gmxapi._gmxapi) MDSystem (class in gmxapi._gmxapi) minor (in module gmxapi.version) modify_input() (in module gmxapi)

N

NDArray (class in gmxapi)

ndarray() (in module gmxapi) NotImplementedError, [1]

P

params() (gmxapi._gmxapi.TprFile method) patch (in module gmxapi.version) PATH, [1]

ProtocolError, [1] Python Enhancement Proposals PEP 3107

R

read_tpr() (in module gmxapi) read_tprfile() (in module gmxapi._gmxapi)

release (in module gmxapi.version) rewrite_tprfile() (in module gmxapi._gmxapi) run() (gmxapi._gmxapi.MDSession method)

S

set() (gmxapi._gmxapi.MDArgs method) (gmxapi._gmxapi.SimulationParameters method)

setMDArgs() (gmxapi._gmxapi.Context method) SimulationParameters (class in gmxapi._gmxapi) subgraph() (in module gmxapi)

T

TprFile (class in gmxapi._gmxapi)

TypeError

U

UnknownException

UsageError, [1]

V

ValueError

W

Warning

while_loop() (in module gmxapi) write_tprfile() (in module gmxapi._gmxapi)