- Posts: 7
Caffeine .itp file
- JBinder
-
Topic Author
- Offline
- Fresh Boarder
Less
More
2 years 6 months ago #9143
by JBinder
Caffeine .itp file was created by JBinder
Hello Martini fans,
is there any way to obtain the caffeine .itp file used by Mr. Souza in the following paper?
www.nature.com/articles/s41467-020-17437-5
I can find the bead mapping in the sups but nothing more.
Thanks a lot for your help and keep up the great work
Jonas
is there any way to obtain the caffeine .itp file used by Mr. Souza in the following paper?
www.nature.com/articles/s41467-020-17437-5
I can find the bead mapping in the sups but nothing more.
Thanks a lot for your help and keep up the great work
Jonas
Please Log in or Create an account to join the conversation.
- riccardo
-
- Offline
- Platinum Boarder
2 years 6 months ago #9145
by riccardo
Replied by riccardo on topic Caffeine .itp file
Hi Jonas,
We recently released a set of 90 small molecule models that you can find at that repo ( github.com/ricalessandri/Martini3-small-...all_molecules_v1.itp ) and that are described in this preprint:
doi.org/10.33774/chemrxiv-2021-1qmq9
As part of that set, you can find the caffeine model:
github.com/ricalessandri/Martini3-small-...lecules_v1.itp#L2034
Note that besides that "collection" file, the repo contains several files for each molecule, that is, not only the itp but also the AA-to-CG mapping file, etc (AA=all-atom; CG=coarse-grained). Take a look here for a description of all the files available for each molecule:
github.com/ricalessandri/Martini3-small-...les/tree/main/models
and feel free to follow up here if something isn't clear.
For example, for caffeine you can find the itp for the single caffeine at:
github.com/ricalessandri/Martini3-small-...ps/opt-poly/CAFF.itp
the gro file at:
github.com/ricalessandri/Martini3-small-...models/gros/CAFF.gro
etc.
Cheers,
Riccardo
We recently released a set of 90 small molecule models that you can find at that repo ( github.com/ricalessandri/Martini3-small-...all_molecules_v1.itp ) and that are described in this preprint:
doi.org/10.33774/chemrxiv-2021-1qmq9
As part of that set, you can find the caffeine model:
github.com/ricalessandri/Martini3-small-...lecules_v1.itp#L2034
Note that besides that "collection" file, the repo contains several files for each molecule, that is, not only the itp but also the AA-to-CG mapping file, etc (AA=all-atom; CG=coarse-grained). Take a look here for a description of all the files available for each molecule:
github.com/ricalessandri/Martini3-small-...les/tree/main/models
and feel free to follow up here if something isn't clear.
For example, for caffeine you can find the itp for the single caffeine at:
github.com/ricalessandri/Martini3-small-...ps/opt-poly/CAFF.itp
the gro file at:
github.com/ricalessandri/Martini3-small-...models/gros/CAFF.gro
etc.
Cheers,
Riccardo
Please Log in or Create an account to join the conversation.
- JBinder
-
Topic Author
- Offline
- Fresh Boarder
Less
More
- Posts: 7
2 years 6 months ago #9146
by JBinder
Replied by JBinder on topic Caffeine .itp file
Hi riccardo,
thanks a lot for this quick and very thorough answer.
I will take a look at it!
Best regards
Jonas
thanks a lot for this quick and very thorough answer.
I will take a look at it!
Best regards
Jonas
Please Log in or Create an account to join the conversation.
Time to create page: 0.096 seconds