[AMBER] antechamber charge method

From: Zahra Khatti <khatti_za.yahoo.com>
Date: Sat, 4 Jan 2014 06:44:52 +0000 (GMT)

Dear amber users

I used gasteiger charge method for antechamber running that have many approximation.
Since AM1-BCC method was used, I get an error and properly exit. I don't know why?
please guide me.

thanks.

.<TRIPOS>MOLECULE
CNT
   80   104     1     0     0
SMALL
gas


.<TRIPOS>ATOM
      1 C           3.0710    0.6110    2.0040 ca        1 CNT     -0.015872
      2 C1          3.0710    0.6110    3.4240 ca        1 CNT     -0.001253
      3 C2          2.6040    1.7400    4.1340 ca        1 CNT     -0.000091
      4 C3          2.6040    1.7400    1.2940 ca        1 CNT     -0.046367   

        ....


 
Z. Khatti, Ph.D student of Physical Chemistry,
Department of Chemistry, Iran University of Science & Technology,Tehran, Iran 
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Received on Fri Jan 03 2014 - 23:00:02 PST
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