AMBER Archive (2009)

Subject: [AMBER] Question on heating for homology based model.

From: drugdesign (
Date: Sat Jan 31 2009 - 12:43:06 CST

Dear Amber users,
I've made a homology based model using template structure with high resolution(80% identity with template structure), which was crystallized under 298K. Do I need a heating for it from 0 to 300K while making molecular dynamics simulation? How much can be difference with and without heating for such a model? Do I need to make molecular dynamics at all or just to make local minimization?

Best regards,

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