[Chimera-users] Minimize Structure While keeping charges

[Eric Pettersen]

On May 16, 2012, at 2:48 PM, Michael Tomasini wrote:

> Hello,
>     I was wondering if there was a way to read in charges from a .mol2
> file in order to use those charges in the minimize structure utility.
> By default, it seems that minimize structure adds charges which can
> be a rather time-consuming step.  If I already have the charges in a
> .mol2 file, can these charges simply be used for the minimization?

Hi Mike,
	Though Chimera should probably offer the option of honoring charges  
that are already assigned, that wouldn't really save you any time here  
because minimization also requires atom types and therefore the  
antechamber program that computes charges and atom types would still  
have to be called -- and there seems to be no option to have  
antechamber compute only atom types so it would take the same amount  
of time.
	I'm sorry I don't really have a solution for you.

--Eric

                         Eric Pettersen
                         UCSF Computer Graphics Lab
                         http://www.cgl.ucsf.edu


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://plato.cgl.ucsf.edu/pipermail/chimera-users/attachments/20120517/9ef8a157/attachment.html>