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标题: How I can set a fixed box in Amber [打印本页]

作者
Author: rpestana94 时间: 2022-2-10 22:26
标题: How I can set a fixed box in Amber
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:

(, 下载次数 Times of downloads: 20)

but a few picoseconds later, the box dimension change and comes closer to the molecules like this:

(, 下载次数 Times of downloads: 10)

I want to keep the box with the same dimension. Someone here knows how to do that in Amber?

Thanks in advance.

作者
Author: sobereva 时间: 2022-2-11 04:52
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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