On Fri, Aug 09, 2013, Kepa K. Burusco wrote:
>
> if ( ifsc == 2)
> ! If this is a perturb to nothing run, scale forces and calculate dvdl
> call sc_nomix_frc(f,nr3,ener)
> ...
> end if
>
> what does it mean "a perturb to nothing"?
This is poor wording, historically left over from calling these procedures
"double annihilation". The code is actually decoupling the chosen region
from the rest of the system, i.e. removing all the force field terms that
involve the interaction of the chosen region with its environment, but leaving
intact those terms that involve atoms entirely within the chosen region.
(cf. the discussion following Eq. 4.6).
The ifsc=2 option is no longer supported (see line 2778 of mdread.F90). I'm
not sure why references to it still appear elsewhere in the code, but suspect
that reasons include an excess of caution or lack of time.
...dac
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Received on Fri Aug 09 2013 - 09:00:03 PDT
