Dear Amber Users !
I am dealing with the equilibration of a challenging system, containing
many ZN binding sites. I have tried to freeze the backbone of protein and
all ZN ions using these restrains masks but the ZN ions are still moves:
restraint_wt=10.0, restraintmask='(.CA,N,O | :ZN)'
restraint_wt=10.0, restraintmask='(.CA,N,O & :ZN)'
Could you suggest how these masks should be properly adapted for my
protocol assuming that I would TOTALLY freeze ZN ions ?
Many thanks in advance
Enrico
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Received on Mon Nov 18 2024 - 05:00:01 PST
