[Chimera-users] Charge data
Nikolay Igorovich Rodionov
nirodion at syr.edu
Tue Apr 24 15:14:41 PDT 2012
Thank you so much, you've helped me a lot within the last week. I have one more question, is it possible to set a new origin for the axis? I have a helical molecule which was built from HETAM transformations so the origin is at the located in the center of the original molecule. I would like the move the origin to the center of the helix.
From: Elaine Meng [mailto:meng at cgl.ucsf.edu]
Sent: Tuesday, April 24, 2012 2:44 PM
To: Nikolay Igorovich Rodionov
Cc: chimera-users at cgl.ucsf.edu
Subject: Re: [Chimera-users] Charge data
You can write out Mol2 format, which includes a charge column (menu: File... Save Mol2, or command: write):
Elaine C. Meng, Ph.D.
UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco
On Apr 24, 2012, at 12:48 PM, Nikolay Igorovich Rodionov wrote:
> Hi everyone,
> I know chimera does not produce PQR files, but I was wondering if it is possible to create a data text file with the atoms' three dimensional coordinates and charges after applying the amber forcefield?
> Nikolay Rodionov
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