[gmx-users] PTM force field

Jianqing Xu xubest at gmail.com
Wed Dec 17 22:39:18 CET 2014

Dear GMX Users,

I am trying to simulate a protein with a cysteine sulfenic acid (Cys-SOH).
I notice that both AMBER and GROMOS force field should have the parameters
for residues having post-translational modifications :

PTM-GROMOS can be downloaded and used in GROMACS without problems. However,
looks like the PTM-AMBER force field can only be used in AMBER package, it
it correct?  For some historical reasons, I am looking for the possibility
to consistently use AMBER force field. I was wondering whether PTM-AMBER is
ready yet for GROMACS?

If this is not ready, are there any other options that I have (besides
PTM-GROMOS) in order to simulate cysteine sulfenic acid?

Thank you very much!

Best regards,


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