AMBER Archive (2007)

Subject: Re: AMBER: minimization + simulation

From: Vlad Cojocaru (Vlad.Cojocaru_at_eml-r.villa-bosch.de)
Date: Fri Mar 30 2007 - 02:19:55 CST

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 ..

vlad

 &cntrl
    imin=1, maxcyc=100, ncyc=50, ntpr=10,
    ntb=0, cut=10.0, nmropt=1,
/
 &ewald
    eedmeth=5,
 /
&wt type='END',
/
 LISTOUT=POUT
 DISANG=RST
 /

deepti nayar wrote:

> hi amber users
>
> I am minimizing a dipeptide containing phe-dehydrophe. when i dont
> give nmropt=1 in the min.in file, it runs but whn i add nmropt=1 to my
> min.in file, it gives the following error in the output file
>
>
> Begin reading energy term weight changes/NMR restraints
> WEIGHT CHANGES:
> 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 min.in filw which is giving errors.
>
> please help me as I am new to this thing. Any sugguestions are welcome
>
> thanks
> deepti 

-- 
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Dr. Vlad Cojocaru

EML Research gGmbH
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Fax: ++49-6221-533298

e-mail:Vlad.Cojocaru[at]eml-r.villa-bosch.de

http://projects.villa-bosch.de/mcm/people/cojocaru/

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