results UNREs vs REStr

[Stefan Backstrom <Stefan.Backstrom@ucmp.umu.se>]

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Hello again.

This seems to be the solution to the problem I had:

Rams said:

That is easy!

1.  Waters are refined unrestrained anyway except for vander Walls.
so
2.  Call them waters of a different kind and declare their vdW radius
as very small like 0.001 in PROTIN and you are all set!

E Dodson said (in more detail...):

 Yes - well waters arent restrained anyway except by VDW restraints..
 But look in the $CLIBD/protin.dic. You will see that all water names
are gived
atom type 10. This maps onto a VDWR restraint of 3A.

 But if you editted the file so that you had some waters ( called OW say
) with atom type 10 
and others (called OW0 say) with atomtype 9, then you can reset the VDWR
for atomtype 9 to 0.00.

 Get the idea? You will need both to make your own protin.dic and assign
it to DICTPROTN andedit the coordinate file appropriately..
 Good luck Eleanor Dodson

Others also contributed with the same idea, to change the
VDVRadius in PROTIN.

Thanks,

Stefan

-- 
Stefan Backstrom
UCMP
Umea University
s-901 87 Umea
Sweden
email: stefan.backstrom@ucmp.umu.se
tel:	+46 907856794
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