AMBER Archive (2003)

Subject: AMBER: Could you please give me an example? Thanks!

From: nie beining (nie_b_at_yahoo.com)
Date: Thu Aug 28 2003 - 15:04:00 CDT

"David A. Case" <case_at_scripps.edu> wrote:On Thu, Aug 28, 2003, nie beining wrote:
>
> rfree: End of file on unit 5"
>
>
>
> And inputs in PIN file are:
>
> "&cntrl
> imin=0, ncyc=50, maxcyc=1000, ntx=1,
> ntt=1, temp0=300.0, tautp=0.2, irest=0,
> ntb=2, ntf=2, ntc=2,
> ntp=1, pres0=1.0, ibelly=1,
> ntr=0, ntrx=1, cut=12.0,
> dt=0.002, ig=77751, nstlim=100,
> ntpr=1, ntwx=1, ntwe=1
> &end

You need a title card right here (between the end of the namelist and
the next card.) Note that in your output, the title was listed as the next
card.

> RES 126 4906
> END
> END"
>

..good luck..dac 

-- 

==================================================================
David A. Case | e-mail: case_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page: 
La Jolla CA 92037 USA | http://www.scripps.edu/case
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