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  • carried out by setting the following tags in the INCAR file: MDALGO = 1 ANDERSEN_PROB = 0.0 In principle we set here an Andersen thermostat but effectively...
    14 KB (2,278 words) - 09:43, 14 November 2019
  • simulation temperature MDALGO=11 # metaDynamics with Andersen thermostat ANDERSEN_PROB=0.10 # collision probability #######################################...
    10 KB (1,608 words) - 09:44, 14 November 2019
  • TEBEG=600 # simulation temperature MDALGO=11 # md with Andersen thermostat ANDERSEN_PROB=0.10 # collision probability LBLUEOUT=.TRUE. # write the BM stuff on...
    7 KB (990 words) - 15:06, 15 April 2022
  • simulation temperature MDALGO=11 # metaDynamics with Andersen thermostat ANDERSEN_PROB=0.10 # collision probability HILLS_BIN=50 # update the time-dependent...
    8 KB (1,173 words) - 09:45, 14 November 2019
  • simulation temperature MDALGO=11 # metaDynamics with Andersen thermostat ANDERSEN_PROB=0.10 # collision probability HILLS_BIN=50 # update the time-dependent...
    9 KB (1,330 words) - 09:45, 14 November 2019
  • simulation temperature MDALGO=11 # metaDynamics with Andersen thermostat ANDERSEN_PROB=0.10 # collision probability HILLS_BIN=50 # update the time-dependent...
    10 KB (1,499 words) - 15:33, 15 April 2022
  • step TEBEG=600 # simulation temperature MDALGO=11 # Andersen thermostat ANDERSEN_PROB=0.10 # collision probability LBLUEOUT=.TRUE. # write down output needed...
    10 KB (1,455 words) - 08:46, 19 July 2022