AMBER Archive (2006)

Subject: Re: AMBER: Simulated Annealing problem...

From: David A. Case (case_at_scripps.edu)
Date: Fri Dec 29 2006 - 10:56:06 CST

On Fri, Dec 29, 2006, sai vikram wrote:

> I am trying to do a simulated annealing on a protein structure restraining
> Restrain 2 to 20 residues
> 50.0

this is a very large restraint

>
> Restrain the CA atom of first residue strongly
> 1000.0

this is an incredibly large restraint, and will probably lead to dynamical
problems. Consider using a restraint that is one to two orders of magnitude
smaller.

> Error:
> too many values for NAMELIST variable
>
>
> &wt type='END'

You are missing the "&end" sentinel in this namelist section.

...dac

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