[gmx-users] Energy minimization by Conjugate Gradient Method!
spoel at xray.bmc.uu.se
Sun Apr 27 11:16:01 CEST 2003
On Sun, 2003-04-27 at 12:00, Mr.Sridhar wrote:
> 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.
take out the constraint (constraint = none) and use flexible water,
> 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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Dr. David van der Spoel, Dept. of Cell and Molecular Biology
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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