Re: [AMBER] Enquiry regarding Minimisation

From: Carlos Simmerling <>
Date: Sat, 13 Mar 2010 06:48:10 -0500

your initial structure is very bad- see the *** for vdw energy?
sometimes minimizers have trouble with these, and your structure may also do
things you do not want such as chirality inversions, amide flips or other
problems. you can try to adjust minimizer options, but it might be easy to
see why the initial structure is so bad.

search for LINMIN on the archives- this has been brought up many times so
you should read that info first.

On Sat, Mar 13, 2010 at 5:50 AM, Pallavi Mohanty

> why while running minimization its not getting completed and
> mentioning aslinmin failure.Have attahed the out file if possible have
> a look.
> --
> Regards,
> Pallavi Mohanty
> _______________________________________________
> AMBER mailing list
AMBER mailing list
Received on Sat Mar 13 2010 - 04:00:03 PST
Custom Search