Re: rms gradient

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Mon Oct 20 2008 - 07:51:40 CDT

The RMS gradient is the root mean squared gradient, sqrt( mean( F_i dot
F_i ) ), where F_i is the force on atom i and mean() takes an average
over all atoms.
Because NAMD doesn't use the RMS gradient as a termination criterion for
minimization, I'm not aware of a trivial way to extract it, but if you
do need this value you could use tclforces immediately after
minimization to get the forces on all atoms and calculate it.
Best,
Peter

sripad chandan wrote:
> Hii friends,
> what is rms gradient?
> how can i know the value after minimization?
> thanks a lot.
> chandan
>
> --
> Sripad Chandan Patnaik
> Research ssistant
> National Institute of Technology, Rourkela
> +91-9861668977

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