[gmx-users] Energy minimization by Conjugate Gradient Method!

Mr.Sridhar sridhar at www.cdfd.org.in
Sat Apr 26 23:31:02 CEST 2003


i first energy minimized my system using the steepest descent method.

i then tried to follow the minimization using conjugate gradient mehod.

But it did not work successfully.

The error says that CG cannot run with constraints.i'm not sure how to go
about it.

Does anyone have any ideas how to go about minimizing a system with
Conjugate gradient after having minimized it via steepest descent?

Please do let me know as soon as possible if anyone has any ideas on this.



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