qmmm dynamics

Guest -
	8:43:43 AM PDT - Fri, Jun 17th 2011 Hi, I have a question about qmmm dynamics calculations. Below is part of my input. I tried to fix the QM region. But I checked the set of rst files and found that the coordination values of QM ions keep changing. I am very confused about that. Could anyone give me some comments or suggestions? Thank you. Roy md ... record rest 500 keep .. end qmmm region mm density espfit end task qmmm dft dynamics

Clicked A Few Times	9:40:42 AM PDT - Fri, Jun 17th 2011 This should not be happening. Could you send me your run to marat dot valiev at pnl dot gov

Guest -
	9:48:50 AM PDT - Fri, Jun 17th 2011 Hi, I just rechecked the set of rst files. The coordinate changes of the QM region are due to the translations of all of the QM ions. That means there is no internal movement of the QM ions. But I am still confused why there are translations between dynamics steps. Thanks again. Roy

Guest -
	10:21:52 PM PDT - Fri, Jun 17th 2011 Sounds like your solute gets recentered during dynamics, and default is not to do that. I am yet to try your simulation. Meanwhile you could add the following line to the md block md ... update center 0 ... end See http://nwchemgit.github.io/index.php/MD for more information

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