AMBER Archive (2007)

Subject: AMBER: Energy minimization problem of -SO3H group

From: Takao Kobayashi (tkoba_at_rsi.co.jp)
Date: Tue Nov 06 2007 - 04:17:35 CST

Dear amber users,

I tried to optimize the structure of CH3-SO3H, but it failed,
where H of S-O-H is overlapped on O of S=O.
The files that are needed for energy minimization by sander were
generated by antechamber and leap.

On the other hand, I have succeeded in energy minimization of CH3-SO2H.

I would be happy if anyone tells me whether there is a solution to
the above problem
of energy minimization of molecules including -SO3H group.

Thank you very much in advance.

Takao Kobayashi

************************************************************
                     Dr. Takao Kobayashi
                  Mitsubishi Chemical Group
           Science & Technology Research Center, Inc.
    1000 Kamoshida-cho, Aoba-ku, Yokohama 227-8502, Japan

        e-mail: tkoba_at_rsi.co.jp
              (or kobayashi.takao_at_ms.m-kagaku.co.jp)

            Tel: (+81) 45-963-3834
            Fax: (+81) 45-963-3835
************************************************************

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