Dear All,
I have several somewhat related questions:
1. How to set density for periodic system? Just by changing the size of
the box at the end of a coordinate file?
2. What force field is reasonable to use for the system with quantized
nuclei? (I have an impression that it was mentioned somewhere in the
manuals, but I cannot find it)
3. addles is failing with the following error:
---------------
LES was applied to solvent, atom 34
This is not allowed.
---------------
Why is it not allowed?
it could be avoided if I change %FLAG SOLVENT_POINTERS as if there is no
residue in the system (i.e. 0 NNN 1), and then change it back for the
generated LES system
But what is the correct way? (I want some parts of both solvent and
solute quantized)
Thank you!
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Received on Mon Jan 14 2013 - 14:30:02 PST
