On Sat, Apr 17, 2021, Ramin Mehrani wrote:
>
>I am running an umbrella sampling simulation using "colvar" namelist
>and COM_DISTANCE as the reaction coordinate to keep the distance constant
>between two chains of my protein. I notice that this method only works when
>I am using amber/18 and when I ran the exact same simulation(same input,
>initial configurations and ...) on Amber/20 the protein will get unfolded
>in an obviously wrong configuration and also the constrain distance is not
>satisfied. I should also mention that in both cases I am using GPU. I was
>wondering if there is anything that I need to change in Amber/20 to get
>similar result or the Amber/20 is not good for running umbrella sampling.
Can you provide a small example that illustrates the problem?
...thanks...dac
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Received on Sat Apr 17 2021 - 10:00:02 PDT
