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https://docs.deepmodeling.com/projects/dpgen/en/devel/run/param.html Hope this can help you. |
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At exploration section of param.json, I want to run several classical molecular dynamics on a particular system,for example:
step 1:The system was equailibrated at 300K for 2000 timesteps.
step 2:Increase tempture from 300K to 5000K within 2000 timesteps.
step 3:Equailibrate at 5000K for 2000 timesteps.
step 4:Decrease tempture from 5000K tom 300K within 2000 timesteps.
step 5:Equailibrate at 300K for 2000 timesteps.
In order to achieve the above purpose,how should I set the "temps" and "nsteps" of "model_devi_jobs" in param.json?The "model_devi_jobs" looks like this:
"model_devi_jobs": [
{
"sys_idx": [0],
"temps": [300],
"press": [1.0],
"trj_freq": 10,
"nsteps": 1000,
"ensemble": "nvt",
"_idx": "00"
}
],
I don't know how to fill the "temps" and "nsteps",i tconfused me for a long time.
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