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Introduccing initial velocity in the geometry section #670

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koroki opened this issue Oct 17, 2022 · 0 comments
Open

Introduccing initial velocity in the geometry section #670

koroki opened this issue Oct 17, 2022 · 0 comments

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@koroki
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koroki commented Oct 17, 2022

I asked before in the forum and in the discussion about which is the best procedure for NAMD. Technically, one have to start simulations with positions and velocities from an thermal equilibrated MD. Finally I found that one can specify the velocity in the geometry section. However I found also a bug or confusing part with that.
First, in the manual, the units for the velocity are not mention. In fact, the possibility of introduce the velocity is not mention in the text, making difficult to find it. So, please, could you introduce this part on the manual?
https://nwchemgit.github.io/Geometry.html
By default, the velocity is read in a.u.. However, when the units is defined with angstroms, the program reads the velocity in angstroms per a.u. of time, quite weird unit.
In my opinion, reading the units in A/fs will be the best option because will be identical as in the xyz file generated in a previous MD simulation.

I'm using NWChem 7.0.2.

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