exercises:common:ensemble
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exercises:common:ensemble [2022/10/31 17:25] – [NVT Ensemble] jglan | exercises:common:ensemble [2022/10/31 17:28] (current) – [NVT Ensemble] jglan | ||
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REGION MASSIVE | REGION MASSIVE | ||
& | & | ||
- | TIMECON | + | TIMECON |
&END NOSE | &END NOSE | ||
&END | &END | ||
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| | ||
+ | Alternatively, | ||
+ | (CSVR)]] as developed by Giovanni [[https:// | ||
+ | &MD | ||
+ | ENSEMBLE NVT | ||
+ | STEPS 3000 | ||
+ | TIMESTEP 5 | ||
+ | TEMPERATURE 298 | ||
+ | & | ||
+ | & | ||
+ | TIMECON 100 # | ||
+ | &END CSVR | ||
+ | &END | ||
+ | &END MD | ||
+ | | ||
===== NPT Ensemble | ===== NPT Ensemble | ||
exercises/common/ensemble.1667237124.txt.gz · Last modified: 2022/10/31 17:25 by jglan