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lucas sugestions #59

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nanolebrero opened this issue Apr 28, 2016 · 2 comments
Open

lucas sugestions #59

nanolebrero opened this issue Apr 28, 2016 · 2 comments

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@nanolebrero
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Sander should requiere lio library only when used at execution time.
Save density restarts at the same number of steps as sander does for coordinates and velocity.
Lio density restart name different from default should automatically set VCINP=T.
Dimish the outputs.
Passthrough the mulliken charges to sander.

@ramirezfranciscof
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I don't quite understand what is meant by the first request (I know we talked about it, but from the description given I don't understand that any solution for the problems we were seeing are provided), and the last one is more a demand to amber than to us (they are the one who have to arrange their code so as to receive the mulliken and incorporate it in their own variables; for us they only need to explain what they want in their mulliken variable and the subroutine we need to program to calculate that should be fairly easy.

Two and three are good ideas and seem fairly easy to implement, and the fourth one I think was already present in Manuel's lists, so we can just assign a higher priority to it.

@nanolebrero
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Efectivamente del tema de las dependencias de bibliotecas no tengo una solución en mente (tal vez exista, tal vez no).
El sander tiene un manejo de las poblaciones de mulliken, aunque se usan para calculos de Ewald que con lio no serían operativas sin cambios mayores en el código, asi que tampoco le daría gran prioridad.

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