Dear Zhen,
You need to develop a new FF library for this new molecule or for this
new molecular fragment.
You could use R.E.D. at q4md-forcefieldtools.org to do that.
You will find tutorials there as well.
regards, Francois
> Before I load my protein, I meet a problem. There is a thioester bond
> between the carbonyl carbon of Gly and sulfur of Cys. Gly is a C terminal
> amino acid, while Cys load middle in another chain. *
> *I don't know how to deal with it. so if anyone who dealt proteins like
> this, I hope you can give me a hand!*
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Received on Tue Sep 25 2012 - 06:30:03 PDT
