exercises:2017_uzh_acpc2:l-j_flu
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exercises:2017_uzh_acpc2:l-j_flu [2017/04/24 10:35] – [Background] jglan | exercises:2017_uzh_acpc2:l-j_flu [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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*Run the calculation and visualize the trajectories using VMD | *Run the calculation and visualize the trajectories using VMD | ||
- | *Run calculations with different timesteps (0.5 2 5fs), different temperatures(84, | + | *Run calculations with different timesteps (0.5 2 5fs), different temperatures(84, |
</ | </ | ||
===== Part II: Force Field Parameter | ===== Part II: Force Field Parameter | ||
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Step up NPT calculation, | Step up NPT calculation, | ||
+ | & | ||
+ | ... | ||
+ | STRESS_TENSOR ANALYTICAL | ||
+ | ... | ||
+ | &END FORCE_EVAL | ||
+ | ... | ||
+ | ... | ||
&MD | &MD | ||
ENSEMBLE NPT_I #constant temperature and pressure using an isotropic cell | ENSEMBLE NPT_I #constant temperature and pressure using an isotropic cell | ||
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TIMECON 1000 | TIMECON 1000 | ||
&END NOSE | &END NOSE | ||
+ | & | ||
< | < |
exercises/2017_uzh_acpc2/l-j_flu.1493030154.txt.gz · Last modified: 2020/08/21 10:15 (external edit)