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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?
The text was updated successfully, but these errors were encountered:
csbrasnett
changed the title
missing ; at start of line
sugars itp file issues
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:
I think that the last atom should have a resnr of 2 not 1?
The text was updated successfully, but these errors were encountered: