[gmx-users] adding dithiothreitol to amber03

Irem Altan irem.altan at duke.edu
Mon Oct 24 17:50:25 CEST 2016


Hi,

I am trying to add the parameters for dithiothreitol (DTT) to the amber03 force field. My system will have a protein solvated in a box containing a few DTT molecules. I've found parameters for Gromacs, but for the Gromos 54A7 force field. How can I modify the amber03 files to add this molecule? Would it be possible to treat this as an ion so that it can be added to the box with gmx genion?

Best,
Irem


More information about the gromacs.org_gmx-users mailing list