An official website of the United States government
Here’s how you know
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
Secure .gov websites use HTTPS
A lock (
)or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.
The molecular structure, parameters, and atomic coordinates have
to be defined.
The constraints fix statement does not influence the
propagation of coordinates. It will affect only the
default selection of a rigid group and the periodic
center-of-mass motion removal option.
