Luis Paulo wrote:
Please
I need to fix all atoms of a proetin and I need to calculte the initital
enregy without to exceute septs of dynsmics.
How can i do this ?
Please start a fresh email when posting, lest search engines be confused
by the contents of some other discussion.
You can do a zero-step energy minimization to calculate an energy.
Fixing atoms would be irrelevant for that, and is a topic properly read
about in the manual. Be aware that constraints, restraints and freeze
groups are all distinct topics.
Mark
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