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Monitoring geometric parameters in molecular dynamics

  1. define the standard MD-related parameters: IBRION=0, TEBEG, POTIM, NSW
  2. set MDALGO to 1 or 2 for a simulation with Andersen, or Nose-Hoover thermostat, respectively (check description of ANDERSEN_PROB and SMASS for the thermostat-specific setting)
  3. define geometric constraints in file ICONST (see Sec. 6.62.4) the input parameter STATUS for monitored coordinate must be set to 7
  4. optionally, set the upper and/or lower limits for the coordinates (see description of flags VALUE_MIN and VALUE_MAX, Sec. 6.62.3)
The geometric parameters with STATUS=7 are monitored during the MD simulation, the corresponding values for each MD step are written in the file REPORT after the lines following the string "Monit_coord". Sometimes it is desirable to terminate the simulation if all values of monitored parameters get larger that some predefined upper and/or lower limits. These can be supplied by user via flags VALUE_MIN and VALUE_MAX, see Sec. 6.62.3.


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