Page 1 of 1

starting coordinates

Posted: 28 Feb 2014, 10:27
by RickV
Hey all,

I was wondering if there are programs to generate good starting coordinates for the mol input file.
It doesn't have to be a perfect geometry, as I always begin with a geometry optimization.
Until now, i got the coordinates from a database, but know I want to use molecules that are not in the database.

Thanks,

Rick

Re: starting coordinates

Posted: 28 Feb 2014, 10:35
by bast
hi Rick, what i do for simple organic molecules is to build the molecule and pre-optimize it with Avogadro.
best regards,
radovan

Re: starting coordinates

Posted: 28 Feb 2014, 10:42
by RickV
Ok. Thanks!