Re: [AMBER] About cntrl error...please help..

From: Jason Swails <jason.swails.gmail.com>
Date: Tue, 2 Jul 2013 06:55:35 -0400

On Tue, Jul 2, 2013 at 1:08 AM, 전선희 <jeonsunny.naver.com> wrote:

> Hello.
> I am student in South Korea. A few month ago, I'm beginning Amber10.
> Previously, input file which someone used in Amber7 is not working in
> Amber 10.
> Error message appears...like this..
>
> Here is the input file:
>
> 11mer minimization
> &amp;cntrl
>

Make sure this is just "&cntrl" not &amp;cntrl (the latter being the HTML
tag for the ampersand). I'm not sure if it got mangled in the email or
not...


> imin = 1,
> maxcyc = 2000,
> ncyc = 1000,
> ntb = 1,
> ntr = 1,
> cut = 10.0,
> restraint_wt=1.0,
>

This last variable does nothing. When you use the GROUP-style input, like
below, restraint_wt is ignored. I would suggest deleting it.


> /
> Hold the DNA fixed
> 500.0
>

This is the real restraint weight (500 kcal/mol/Ang^2).


> RES 1 22
> END
> END
>
> error in reading namelist cntrl
>
> Could you help me to solve this problem..
> I just send you this mail even though I don't know whom I can ask this
> problem...
> Thank you for reading my e-mail..
>
> jeonsunny님의 블로그
> 안녕하세요.
> _______________________________________________
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>



-- 
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Jul 02 2013 - 04:00:03 PDT
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