Hi
In Molecular Dynamics Simulation, how do I make changes to the force field according to my protein?
I got this error in the add-ion stage: Fatal error "./ amber99sb-ildn-HHH.ff / force field.itp" not found .
Thank you for your help
I am guessing that it is Gromacs. Have you checked the force field file file location? Also, when do you get this error exactly? It would be better to put some inputs.
Dear Maryam
The force fields available in GROMACS are accessible through this
address:
GROMACS/share/top
the available force fields are in this directory and you could only use these force fields. I did not see the amber99sb-ildn-HHH.ff in this directory.
Hope it helps
If you want to change your FF, it is better to copy the FF file to your work file directory. As mentioned, there is no amber99sb-ildn-HHH.ff in the FF file. I think this file is your modifed file that is not placed in the true directory.
Hi Maryam,
As Hüsamettin noted, you need to check the file location and the dependencies of this .itp file. If other parameter files are dependent on the files that you made changes to, you will also need to make sure that they "included" the right files.
Good luck!
- Badges
- Science topic