[Chimera-users] [chimera-dev] Non-standard residues

[Elaine Meng]

Hi Alex,
The calculation requires parameters for all of the atoms present  
regardless of whether they are frozen during minimization or not.  The  
frozen atoms still exert forces on the movable atoms.

Unfortunately there is a hard limitation on which metal ions can be  
handled.  Possible workarounds have been discussed on chimera-users,  
for example:
<http://www.cgl.ucsf.edu/pipermail/chimera-users/2009-July/004066.html>
<http://www.cgl.ucsf.edu/pipermail/chimera-users/2009-March/003682.html>

I hope this helps,
Elaine
-----
Elaine C. Meng, Ph.D.
UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab
Department of Pharmaceutical Chemistry
University of California, San Francisco
                      http://www.cgl.ucsf.edu/home/meng/index.html

On Jul 14, 2009, at 4:56 PM, Alex Gawronski wrote:

> Hello,
>
> I used :/!isHet for the "spec" option for "minimize" and I'm still  
> getting "Unable to find GAFF type for #0:155.A at FE " for 101M. I  
> thought this would skip the heme, but I guess not. How can I avoid  
> this error?
>
> Thanks again!
>
> Alex
>