On Sat, Jan 14, 2023, Ramdhan,Peter A via AMBER wrote:
>In tutorial 3.1 (relaxation of explicit water systems), they use an nscm=0
>variable within their inputs while using the MC barostat but only when
>restraints are present. Is this always necessary when using restraints with
>the MC barostat only or just restraints in general during equilibration? I
>believe I read something regarding artifacts being left behind if this
>variable is not present while restraints are on but I am not entirely sure.
Setting nscm to something other than zero is rarely needed anymmore now that
we typically use the netcdf format for trajectories. Maybe others on the
list can point to the corner cases where its value is important, but FWIW, I
generally don't worry much about this variable. I'm guessing that the
default should actually be zero, but I'm not sure about that.
....dac
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Received on Mon Jan 16 2023 - 10:30:03 PST
