AMBER Archive (2008)

Subject: Re: AMBER: xleap (draw using edit)

From: David A. Case (case_at_scripps.edu)
Date: Thu May 08 2008 - 13:02:58 CDT

On Wed, May 07, 2008, Taufik Al-Sarraj wrote:

> i would like to draw Sulfo-SMCC (Sulfosuccinimidyl
> 4-[N-maleimidomethyl]cyclohexane-1-carboxylate)
>
> I am using AMBER9, it is easy to create a molecule SMCC and draw it
> using edit. but i don't know the atom types (e.g. CT, OS, NC, CB, etc)
> where can i get those definitions so i can set the atom types using
> -edit-edit selected atoms.
>
> i hope i am on the right track.
>
> I cannot save the molecule without setting the atom type.

My suggestion:
Save the molecule as pdb, and use antechamber to assign the atoms types.

...dac

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