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 (2,276 words) - 09:43, 14 November 2019
simulation temperature MDALGO=11 # metaDynamics with Andersen thermostat ANDERSEN_PROB=0.10 # collision probability #######################################...
10 KB (1,601 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 (1,166 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 (1,498 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
