[AMBER] Effect of different gamma_ln values

From: Liao <liaojunzhuo.aliyun.com>
Date: Mon, 1 Mar 2021 14:29:29 -0600

Dear Amber Community,

If I understood it correctly, the gamma_ln value for the Langevin thermostat affects the conformation search speed, that the smaller the value the faster the search, and vice versa.
But what about NVE and NPE ensembles that don’t have thermostats? Or if using other types of thermostats? What will the conformation search speed be equivalent to in those scenarios, will it be more like gamma_ln=0.01 (or some other small number)?

Thanks there.

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Received on Mon Mar 01 2021 - 12:30:02 PST
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