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#7058 06/06/05 05:26 PM
Joined: Oct 2003
Posts: 39
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Joined: Oct 2003
Posts: 39
Hi, Charmmers,

I meet one questions about the link atom in DNA. When I want to add the link atom between N1 (QM) and C1' (MM) in CYT of DNA, the mass of C1' in the psf file of this CYT becomes 11.0030. While the link atoms are added between C5' and O5', the mass of C1' is 12.0100.

Plaese give your suggestions, comments and hints. Thanks.

Joined: Sep 2004
Posts: 33
S
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S
Joined: Sep 2004
Posts: 33
Hi,
From my own recollection, incorrect assignment of atomic mass comes from wrong definition
of QM region... Especially if you are defining it using "bynu", atomic number changes after adding
linking atoms.

Posting the exact error message here may help identifying the problem.

Good luck,
Sishi.


Moderated by  BRBrooks, lennart, rmv 

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