CLAMPS keyword

Keywords associated with system specification:

• TYPE "name" [ #particles [ mass [ charge [ friction_coef {details}
• DIMENSION #dim {details}
• BOX_SIZE lx [ ly [ lz {details}
• DENSITY value {details}
• POTENTIAL "namei" "namej" potential_type [ sigma [ epsilon [ cutoff {details}
• TEMPERATURE value {details}
• UNITS [ENERGY value [LENGTH value [TIME value [MASS value [TEMPERATURE value {details}
• POLYMER name spring_constant extension #polymers #monomers {details}

Keywords associated with numerical issues:

• SETBIN min# max# {details}
• TABLE_LENGTH #entries [ dxpot {details}
• EWALD #k_shells {details}

Keywords associated with initial conditions:

• LATTICE [ crystal_type {details}
• READ_COORD [ file_name {details}
• READ_STATE [ file_name {details}
• RESTART [ run_name {details}
• SEED value {details}

Keywords* associated with output:

• WRITE_COORD period {details}
• READ_K file_name
• WRITE_SCALAR period {details}
• WRITE_SOFK period {details}
• CHECKPOINT period {details}
• DEBUG level {details}

Keywords* associated with changing the state:

• RUN MD #steps tau [ tbath {details}
• QUENCH period [ rate {details}
• NOSE inverse_mass {details}
• RUN MC #steps delta {details}
• RUN BD #steps tau {details}
• RUN PR #steps {details}

* For these keywords, order is important: they have an effect after their occurrence only.

Variable types: string, integer, real, KEYWORD, required keyword, required choices.

More syntax for input