Re: AMBER: minimization + simulation

From: Vlad Cojocaru <>
Date: Fri, 30 Mar 2007 10:19:55 +0200

Dear Deepti,

As your error says "ERROR: No "wt" namelist with TYPE=END found".
If you use NMROPT=1, you need to add &wt type='END' / at the end of your
input ...

try the script below and let me know if it works ..


    imin=1, maxcyc=100, ncyc=50, ntpr=10,
    ntb=0, cut=10.0, nmropt=1,
&wt type='END',

deepti nayar wrote:

> hi amber users
> I am minimizing a dipeptide containing phe-dehydrophe. when i dont
> give nmropt=1 in the file, it runs but whn i add nmropt=1 to my
> file, it gives the following error in the output file
> Begin reading energy term weight changes/NMR restraints
> ERROR: No "wt" namelist with TYPE=END found
> I am not very clear wit all the parameters here. I have to carry out
> minimization first and then simulation in which few atoms are
> restrained. In pg 199 of amber9, there is given a script, but i xcant
> make out the command to run it as i have to do the minimization first.
> I am attaching my filw which is giving errors.
> please help me as I am new to this thing. Any sugguestions are welcome
> thanks
> deepti

Dr. Vlad Cojocaru
EML Research gGmbH
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69118 Heidelberg
Tel: ++49-6221-533266
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EML Research gGmbH
Amtgericht Mannheim / HRB 337446
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Received on Sun Apr 01 2007 - 06:07:36 PDT
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