[gmx-users] Thioester

[dichan at ucalgary.ca]

Hello all.

We are working on building a topology for a residue containing a thioester
group. I know this has been created before for photoactive yellow protein.
Does anyone have the exact force field parameters for that thioester group?
Has anyone else built a thioester topology before other than that? We are
using the Gromos 96 43a2 forcefield. 

Thank you kindly for your help.

David Chan

Department of Biological Sciences
2500 University Drive NW
Calgary, AB T2N 1N4
Canada