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sugars itp file issues #5

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csbrasnett opened this issue May 9, 2023 · 0 comments
Open

sugars itp file issues #5

csbrasnett opened this issue May 9, 2023 · 0 comments
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@csbrasnett
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csbrasnett commented May 9, 2023

sugars

line 3 has a : not a ; at the start and this is affecting parsing!

Can I confirm the entry for trehalose is also correct? I think there's an error in the [atoms] directive:

[ atoms ]
; nr type resnr residue atom cgnr charge mass
  1  SP1r   1     TREH     A    1   0.0   54.0 ;glycosidic bead
  2  SP4r   1     TREH     B    2   0.0   54.0
  3  SP1r   1     TREH     C    3   0.0   54.0
  4  TC4    1     TREH     VS   4   0.0   0.0 
  5  SN6    2     TREH     A    5   0.0   54.0 ;connecting linker bead
  6  SP4r   2     TREH     B    6   0.0   54.0
  7  SP1r   2     TREH     C    7   0.0   54.0
  8  TC4    1     TREH     VS   8   0.0   0.0 

I think that the last atom should have a resnr of 2 not 1?

@csbrasnett csbrasnett changed the title missing ; at start of line sugars itp file issues May 9, 2023
@fgrunewald fgrunewald added the bug Something isn't working label May 10, 2023
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