Re: [AMBER] minimization difficulties

From: Bill Ross <>
Date: Mon, 3 Dec 2018 03:10:05 -0800

You have won the lottery!

Minimization's very purpose is to correct such ridiculous energies. I
suggest you load and superimpose the before/after structures, to verify
that no damage was done in the process; quite possibly it will be
difficult to detect any change, but maybe some stretched bonds snapped back.

On 12/3/18 2:46 AM, Kimia Sh wrote:
> Dear Amber,
> I have just accomplished a minimization process and i have attained three
> minout data (minout 1,2 and 3) in which minout1 data has abnormal energy
> level for first step(which is +9.19e+16) however remaining steps have
> normal values starting with -1.91e+05 (for second step) and decreasing
> small amount step by step, as well as both minout 2 and 3 have normal
> values for first step.
> can i proceed for MD with such error ignoring first step and considering
> remaining step?
> _______________________________________________
> AMBER mailing list

AMBER mailing list
Received on Mon Dec 03 2018 - 03:30:03 PST
Custom Search