AMBER Archive (2007)

Subject: Re: AMBER: rms in nmode

From: cristian (c.obiol_at_qf.ub.es)
Date: Fri Jun 01 2007 - 02:59:18 CDT

Dear Marie,
Your minimized structure does not reach the energy gradient to continue
with nmode (which in your case is 10E-5), so you should increase the max
number of steps (MAXCYC) in the input file, or decrease the gradient
requirement.
Hope It helps.

Cristian Obiol
Dept. Quimica-Fisica,
University of Barcelona.

El vie, 01-06-2007 a las 09:22 +0200, Marie Brut escribió:
> Dears users,
>
> After a minimization reached with a drms of 10-5 with sander, I try to make a
> normal mode analysis with Nmode. But I get the message :
> Root-mean-square gradient of input coords is 3.7924497503677114
> This is greater than the requested maximum: 1.0E-5
>
> I've already read the FAQ and the archive, but I don't find any explanation
> which seems to be linked...
>
> Can you tell me what is exactly the "Root-mean-square gradient of input coords"
> Does it mean my calculation is wrong ? Can I obtain the good modes despite this
> message ?
>
> Thanks a lot for your help,
>
> Marie Brut
> PhD student
> LAAS-CNRS
> Toulouse, France
>
>
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