On Thu, Jan 05, 2012, Charles Johnson wrote:
> I have been running simulations using SANDER and was noticing that
> sometimes the target value for the NMR restraints in the output file is
> r2 and sometimes r3. Could sometime please tell me why it is sometimes
> one and not the other value?
If the actual value is less that r2, r2 is used as the target; if the actual
value is greater than r3, that is used. If r2 < r < r3, I think it probably
uses the closer value: in general, which ever of r2 or r3 is closer to r, that
one is used as the "target". Note that this only affects the printout, and
has nothing to do with the actual value of the restraint energy or forces.
....dac
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Received on Sat Jan 07 2012 - 10:00:03 PST
