Hi,
> In my protein system I have couple disulfide bonds that I would like to keep intact. Before the MD simulations (AMBER12) I changed the CYS residues to CYX however after minimization step I observed that some of them are still broken?
> I would like to keep the S-S bonds intact during entire MD? How should I do it?
you have to define a bond between the SG atoms of the respective CYX
residues in leap explicitely.
Just changing the residue name is not enough.
Regards,
Anselm
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Received on Fri Mar 08 2013 - 06:30:04 PST
