[gmx-users] OPLS-AA parameters for Phospho-threonine and serine
Andrea.Spitaleri at iit.it
Thu Oct 17 22:41:52 CEST 2013
Have look here:
The ff used by HADDOCK is oplsx derived from opls. Maybe you can exploit them as starting point.
Hope it helps
"Martin, Erik W" <Erik.Martin at STJUDE.ORG> ha scritto:
I've searched the literature and internet and can't seem to find anything. I need to rerun some simulations I've run previously with OPLS-AA (and eventually gromos 54A7 when I'm done with OPLS) and need to include phosphorylated residues. I'm parameterized residues in Amber and Charmm, so I'm willing to do it here if required… but would be shocked if nobody has done this before. Are the parameters for these residues available somewhere.
Thanks for the help,
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