AMBER Archive (2004)

Subject: Re: AMBER: Atom type

From: Rhonda Torres (torres_at_scripps.edu)
Date: Wed Jan 07 2004 - 12:09:17 CST

Hi Lan,

It is not clear from your message what your procedure was in adding
the SO atom type. If you could include your leap.log file, that would
be very helpful.

Also, did you add the SO atom type in leap? I.E.

addAtomTypes {
{"SO" "S" "sp3"}
}

...and loadoff the .lib file corresponding to your small molecule as well
as loading the pdb file for the molecule?

Thanks,

Rhonda

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