AMBER Archive (2006)

Subject: AMBER: parameters for C=S

From: alexandra.marques_at_fc.up.pt
Date: Mon Jan 09 2006 - 08:53:30 CST

Hi to all

I used antechamber to derive parameters for a ligand. However, I could not get
parameters for a region in which a carbon is double bonded to sulfur; this
carbon is in a ring and is also connected to a N and C (R-N-CS-C-R).
Antechamber did not recognize the S (it recognized S as DU) and all the
parameters involving this S had the following statement: ATTN, need revision.
I think this strange because in table 1 of the antechamber article (2004) the
atom types for carbon double bonded to sulfur are defined.
Can any one there help me, please? Where do I can get parameters involving the
C=S?

Thank you very much
Alexandra

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