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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Received on Tue Sep 02 2003 - 16:53:01 PDT
