Hello,
I have a system of atoms and want to run a MD calculation, keeping few of them fixed along the z-direction. Can I use the selective dynamics tag in this case? It is mentioned that this tag works for the ionic relaxation step, and since AIMD also kind of includes relaxation, I was guessing the selective dynamics tag should also work with the MD calculation.
Please clarify. Thanks
Using Selective Dynamics with MD run
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santanumahapatra
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Using Selective Dynamics with MD run
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merzuk.kaltak
- Administrator
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Re: Using Selective Dynamics with MD run
Dear santanumahapatra,
you can use selective dynamics for MDs.