normal ITP file SS question

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3 weeks 5 days ago #8412 by daniloboskovic
ITP file SS question was created by daniloboskovic
Dear all,

i accidentally changed the secondary structure letter in ITP file like this:

16 C2 7 VAL SC1 16 0.0000 ; S

to

16 C2 7 VAL SC1 16 0.0000 ; C

in atoms section

As the secondary structure definition is written also at the beginning of the ITP file, is the simulation wrong or not?

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3 weeks 5 days ago #8414 by riccardo
Replied by riccardo on topic ITP file SS question
Well, the change you made is in a comment (characters after ";" are comments in the itp files), so you should be fine.
To double-check, use gmx dump ( manual.gromacs.org/documentation/2018/onlinehelp/gmx-dump.html ) to convert the (binary) .tpr file you have used for the simulation into ASCII and compare it to the .tpr obtained by grompping (i.e., using gmx grompp) with the correct itp.

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