[gmx-users] SA

Osmany Guirola Cruz osmany.guirola at cigb.edu.cu
Wed Apr 28 16:16:01 CEST 2004

 I am doing a SA whith gromacs, i read some papers (Journal of peptide
Science Vol 3, 85-92 (1997)) here the authors explain the protocol thah
they use to do the SA. I am doin something similar whit my peptide and
the new options of gromacs (anneling_points, anneling_time ) ,I heat
,cool ,heat, cool, many times ok whith these theres is not problem my
question is about the constrains , when I do SA what should I do whith
the constrains? (all-bonds, none...) I think that if I remove the
constrains my peptide "is more flexible" and more free of movement
What do you think and recommend me?

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