adaptivemastermsm.launcher.launcher module¶
This file is part of the AdaptiveMasterMSM package.
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class
adaptivemastermsm.launcher.launcher.
Launcher
(simsys)[source]¶ Bases:
object
Call GROMACS and process output to pass it to class analyzer
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gen_tpr
(mdp=None, tpr='data/out.tpr', nsteps=250000)[source]¶ Function for generating tpr files
Parameters: - mdp (str) – The parameter input file
- tpr (str) – The Gromacs run input file
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gmx_run
(out='data/out')[source]¶ Runs MD simulations using gmx mdrun
Parameters: - tpr (str) – Gromacs run input file
- out (str) – Root filename for output
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adaptivemastermsm.launcher.launcher_lib module¶
This file is part of the AdaptiveMasterMSM package.
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adaptivemastermsm.launcher.launcher_lib.
write_mdp_min
(emstep=0.001, nsteps=50000, constraints='none')[source]¶
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adaptivemastermsm.launcher.launcher_lib.
write_mdp_npt
(dt=0.002, nsteps=50000, constraints='h-bonds', ref_t=300, ref_p=1.0)[source]¶