AMBER Archive (2003)

Subject: AMBER: error message is the same after I added a title

From: nie beining (nie_b_at_yahoo.com)
Date: Tue Sep 02 2003 - 10:20:11 CDT

I added a title as you may see below. I ran command "sander -p prmtop -c crd -i mdin -o mdout -inf mdinfo -x mdcrd -r restrt" and it quit immediately and gave this error message again at the end of mdout file:

"Warning: Although EWALD will work with belly
(for equilibration), it is not strictly correct!

    LOADING THE BELLY ATOMS AS GROUPS
    ----- READING GROUP 1; TITLE:
 belly^M
 GRP 1 RES 126 TO 4906
     rfree: End of file on unit 5"
 
mdin file is as follows:
 
" &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
belly
RES 126 4906
END
END"
 
Thanks!

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