On Fri, 5 Feb 2010, Jason Swails wrote:
...
>> I asked a local AMBER user and they thought that this was bonkers - as the
>> line wasn't even in the results section, and that the results section was in
>> perfect agreement (jar) or within 4 d.p. (jar_multi).
>
> This is indeed an input variable, and defines the point at which the
> flat-well potential becomes linear. The fact that the results are
> identical means that the simulation never visits dihedral angles less
> than 0 degrees, so the potential never appears different.
>
> It appears as though r1 has been removed from the test input file, so
> it returned to its default value of 0. This is safe to ignore.
Brilliant, thanks Jason :)
Mark
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Received on Fri Feb 05 2010 - 07:30:04 PST
