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unanswered ions

  • boshra
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2 months 1 week ago #9760 by boshra
ions was created by boshra
hello every body,
I study chitosan structure that its structure is near fructose .one of the 12 beeds that I have, is sq5p type with one positive charge (HO-CH-CH-NH3+).
did I select the type, correctly?
In .itp file, I select +1 as its charge, is it true?

[ atoms ]
; nr type resnr residue atom cgnr charge mass
1 SP2d 1 GlcNH A1 1 0.0 54.00
2 SP1r 1 GlcNH B1 2 0.0 54.00 ;glycosidic bead
3 SP1r 1 GlcNH C1 3 0.0 54.00
4 TC4 1 GlcNH VS 4 0.0 0
5 SQ5p 2 GlcNH A2 5 1.0 54.00
...

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