On Tue, Nov 05, 2019, Debarati DasGupta wrote:
>
>| Executable path: sander
>
> icfe = 1, ifsc = 1, clambda = 0.5, scalpha = 0.5, scbeta = 12.0,
In sander, softcore and TI are only available in parallel. So, you will
need to be running sander.MPI to access variables like scalpha, etc.
> timask1 = ':C3N', timask2 = '',
> scmask1 = ':C3N', scmask2 = ''
Also: items like the above are pmemd-specific. Basically, TI is one
place where pmemd and sander are very different. There is a fairly
extensive discussion of this in the Reference Manual.
....dac
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Received on Tue Nov 05 2019 - 10:00:02 PST
