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老师,我看了下我的模拟是收敛了,可能是CV没有设置好,对于restart还有一个问题,我并没有找到每隔N步来重启作业。
&MOTION
&PRINT
&RESTART
&EACH
MD 1
&END EACH
&END RESTART
&TRAJECTORY
&EACH
MD 1
&END EACH
&END TRAJECTORY
#&VELOCITIES
#FILENAME ./MWW-TiO2-15-b-grimme-MD
#&END VELOCITIES
&END PRINT
&MD
ENSEMBLE NVT
STEPS 20000
TIMESTEP 0.5
STEP_START_VAL 0
TIME_START_VAL 0.0
TEMPERATURE 300.0
&THERMOSTAT
TYPE CSVR
&CSVR
TIMECON 10.
&END CSVR
REGION DEFINED
&DEFINE_REGION
MM_SUBSYS ATOMIC
&END DEFINE_REGION
&DEFINE_REGION
QM_SUBSYS ATOMIC
&END DEFINE_REGION
&END THERMOSTAT
&PRINT
FORCE_LAST
&END PRINT
&END MD
&FREE_ENERGY
METHOD METADYN
&METADYN
DO_HILLS
NT_HILLS 20
WW 0.001
&METAVAR
WIDTH [angstrom] 0.25
COLVAR 1
&WALL
TYPE QUADRATIC
POSITION [angstrom] 3.2
&QUADRATIC
K 4.0
DIRECTION WALL_PLUS
&END QUADRATIC
&END WALL
&END METAVAR
&PRINT
&COLVAR
COMMON_ITERATION_LEVELS 5
&END COLVAR
&HILLS
COMMON_ITERATION_LEVELS 5
&END HILLS
&END PRINT
&END METADYN
&END FREE_ENERGY
&END MOTION |
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