Calcium parameters

Aaron Oakley s_aarono at EDUSERV.ITS.UNIMELB.EDU.AU
Sun Nov 17 18:04:04 EST 1996


> A colleague in my lab. would like to know the parameters required for
> calcium refinement in XPLOR.

You will need the non-bonded parameters:

 !                  eps     sigma       eps(1:4) sigma(1:4)
 !                  (kcal/mol) (A)
 !                  ---------------------------------------
 NONBonded  Ca      .0600   3.107       .0600    3.107

You will also need the scattering parameters, which can be obtained
from the international tables Vol. IV

for Ca, these are

   SCATter 8.862660 10.4421 7.38730 0.659900 1.58990 85.7484 1.02110 
178.437 1.37510

for Ca2+ they are

   SCATter 15.6348 -0.00740 7.95180 0.608900 8.43720 10.3116 0.853700 
25.9905 -14.875

Be careful about how you name the Ca atom, since the alpha-carbon
is also "CA". 

Cheers,

Aaron

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Aaron Oakley                                       \_/\_.
St. Vincent's Institute of Medical Research             |
9 Princes St, Fitzroy, Melbourne,                       |
Australia, 3065                                         |
email -  s_aarono at eduserv.its.unimelb.edu.au            |
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