[gmx-users] How to install a new force-field?

[ZHANG Cheng]

Dear Gromacs users,


In the pdb2gmx command, we are asked to select the force field to simulate our protein system. I am told that a99SB-disp and CHARMM36m are better force-field for the proteins. But both of them are not the default ones. Can I ask


1) What is the latest officical website to download them?
At this website,
http://www.gromacs.org/Downloads/User_contributions/Force_fields
I could not find a99SB-disp and CHARMM36m.


2) How to install them?
Is there a step-by-step instruction for the installation?


Thank you.


Yours sincerely
Cheng


CHARMM36m: an improved force field for folded and intrinsically disordered proteins
https://www.nature.com/articles/nmeth.4067


a99SB-disp:
Developing a molecular dynamics force field for both folded and disordered protein states
https://www.pnas.org/content/115/21/E4758