[AMBER] positional restraint to optimize crystal structure

From: M P <mp.2egy.gmail.com>
Date: Mon, 30 Oct 2017 07:12:40 -0400

I would like to replicate data in a paper that performs a constrained minimization where each atom was allowed to deviate up to 0.5 Å from the positions in the crystal structure.
The following is what I could get from tutorials and the manual.
Initial minimisation of complex
  imin=1, maxcyc=200, ncyc=50,
  cut=16, ntb=0, igb=1,
Allow 5 Ang deviation

How do I set up the GROUP?
I have the force constant set to 500.0 kcal/mol*Å^2 from a tutorial, but not sure how to adjust to allow for 0.5 Å deviation.
How to do you choose all atoms?
Any help is much appreciated.

AMBER mailing list
Received on Mon Oct 30 2017 - 04:30:01 PDT
Custom Search