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How I can set a fixed box in Amber

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rpestana94

发布时间: 2022-2-10 22:26

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本帖最后由 rpestana94 于 2022-2-10 09:28 编辑 Hi, I want to keep my box fixed during the simulation, initially I have a system like this: I want to keep the box with the same dimension. S ...

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sobereva 发表于 Post on 2022-2-11 04:52:06

You should perform NVT rather than NPT simulation. If barostat is employed, the vacuum region must be gradually eliminated during simulation.

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