On Wed, Mar 29, 2006, sebnem.mercury.chem.pitt.edu wrote:
> I think when i use icons option in nmode, in the second derivative
> calculation part, it uses the restraints on the whole molecule not only
> on the group that I define in the input file.
Take a look at xconst.f: it does look like the diagonal second derivatives
are all modified, independent of the value of wref.
You could try this code (Untested!):
if (ndrv == 2) then
k = 0
do 20 i=1,nr
k = k + i
dd(k) = dd(k) + wref(((i-1)/3)+1)
20 continue
end if
I will poke around and see what I can find. I'm sure that this stuff is
almost never used, since the physical meaning of modes with constraints
is itself problematic.
...thanks for the report...dac
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Received on Sun Apr 02 2006 - 06:10:12 PDT
