md

md task for bilayer relaxation

Single-valued attributes:

  • ensemble: Name of ensemble to run in; note that NPT can only be performed on a solvated system (default: minimize)

  • nsteps: Number of MD time steps (or minimization steps if ‘ensemble’ is ‘minimize’) (default: 1000)

  • temperature: Temperature (K) for NVT or NPT (default: 300)

  • pressure: Pressure (bar) for NPT; note that NPT can only be performed on a solvated system (default: 1)

Container-like attribute:

Subattribute:

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