- Posts: 15
ITP file SS question
- daniloboskovic
- Topic Author
- Offline
- Fresh Boarder
Less
More
4 years 2 months 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?
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?
Please Log in or Create an account to join the conversation.
- riccardo
- Offline
- Platinum Boarder
4 years 2 months 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.
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.
Please Log in or Create an account to join the conversation.
Time to create page: 0.089 seconds