Hi,
I want constrain a distance in my system, but when I ran the input file, there are some errors in my output file. here is my input file:
&cntrl
imin=1,maxcyc=10000,ncyc=2000,
ntb=1,igb=0,ntr=1,
cut=8.0,
ntpr=100,
nmropt=1,
&end
&wt type='REST',istep1=1,istep2=10000,
value1=1.0,
value2=1.0,&end
&wt type='END'/
LISTOUT=RST.OUT
DISANG=dis.RST
NMR DISTANTENT.FILE
&rst iat= 9292, 7786, r1= 1.5, r2= 2.5, r3 = 3.0, r4 = 5.0, rk2=10.0, rk3=10.0, ir6=1, /
&ENd
and here is errors in my out put file:
5. REFERENCE ATOM COORDINATES
----- READING GROUP 1; TITLE:
NMR DISTANTENT.FILE
rfree: Error decoding variable 1 3 from:
&rst
this indicates that your input contains
incorrect information
field 1 was supposed to
have a (1=character, 2=integer, 3=decimal) value
I hope that someone can help me to deal with this trouble, thank you!!!
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Received on Sun Oct 25 2009 - 19:30:02 PDT
