HELP with Water generation

Jiang Jiansheng jiang at LAPLACE.CSB.YALE.EDU
Fri Sep 22 15:51:13 EST 1995


You have to do same thing more

(1) define the box size, i.e.

xrefine
   {* define unit cell dimensions *}
   a=14.0 b=16.0 c=20.0 alpha=80.0 beta=95.0 gamma=110.0
   {* define space group "P1" *}
  symmetry=(x,y,z)
end

(2) generate random coordinates for waters before write
out the pdb file (insert the following in your "generate.inp" file).

{* a structure with randomly distributed coordinates *}
coor fractional end
vector do (x=random()) ( all )              {* Generate fake coordinates *}
vector do (y=random()) ( all )              {* to avoid error messages   *}
vector do (z=random()) ( all )              {* about unknown atoms.      *}
coord orthogonal end

Hope this helps,

Jiansheng Jiang.






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