Subject: Re: CCL:From one structure to another

From: "Wayne Huang" <[email-masked]>
Date: Fri, 26 Jan 1996 09:19:23 -0800

On Jan 24,  1:14pm, John R. Nash wrote:
> Subject: CCL:From one structure to another
>         I am seeking a utility that will take as input the cartesian
coordinates
> of compounds A and B and generate x number of intermediate structures in
> between the two by interpolation (i.e. morphing from one structure to the
> other). I know that some packages will do this sort of thing for "linear
> synchronous transit" calculations, but I need the input files for a
> computation where this is not included.  (The molecule is way too big for
> GAUSSIAN... could the program perhaps be convinced to calculate the
> coordinates w/o running the qm calculation on them?)  This seems like an
> simple enough utility to write, but my guess is that it must have been done
> by someone...

Seems you want to a dynamic constrain exercise. Coordinate driving which
allow one to generate a list of molecule by promoting its geometrical
parameters (can be more than one simultaneously or in sequence) of a
single structure, but this requires optimization of some sort, at least MM.

--Wayne

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