starting coordinates

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RickV
Posts: 37
Joined: 20 Feb 2014, 14:47
First name(s): Rick
Last name(s): Vleugels
Affiliation: KU Leuven
Country: Belgium

starting coordinates

Post by RickV » 28 Feb 2014, 10:27

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

bast
Posts: 1197
Joined: 26 Aug 2013, 13:22
First name(s): Radovan
Last name(s): Bast
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Country: Germany

Re: starting coordinates

Post by bast » 28 Feb 2014, 10:35

hi Rick, what i do for simple organic molecules is to build the molecule and pre-optimize it with Avogadro.
best regards,
radovan

RickV
Posts: 37
Joined: 20 Feb 2014, 14:47
First name(s): Rick
Last name(s): Vleugels
Affiliation: KU Leuven
Country: Belgium

Re: starting coordinates

Post by RickV » 28 Feb 2014, 10:42

Ok. Thanks!

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