Hi All:
I am switching from Amber 5 to Amber 6. I have the topology and pdb file
made in Amber 5. When I run sander in Amaber 6 with the earlier topology and
crd file, I get the following errors. Is there a way to get around it???
Thanks you in advance, Asif
The error I get:
----- END OF GROUP READ -----
When igb>0, the moving part must be at the
start of the molecule. This does not seem
to be the case here.
natbel,i,igroup(i) = 5613 6386 1
my input file is very long but i am attaching here in short form in case you
want to look at:
QBN, HP
&cntrl
imin = 0,nmropt = 1,
ntx = 1, irest = 0, ntx = 1,
cut = 10.0
scnb = 2.0, scee = 1.2,
ntt = 4, temp0 =10.0, dtemp = 0.1,
ntb = 0,ntc = 2, ntf = 1,dielc =1.0,igb = 2,
nstlim = 1000,
ntwe=10, ntwx = 10,ntpr =10,
ibelly = 1, ntr = 1,
&end
&wt TYPE='END'
&end
----------------
here are some restraint
----------
&rst iat = 0,0,0,0,
&end
set restraints
1.50
RES 867 867 869 869 872 875 881 881 883 884 895 895
END
END
the belly
RES 1 6 9 10 22 46 92 104 106 108 111 114 116 127
RES 170 200 206 247 249 250 284 287
RES 296
RES 298 299 312 313 315 328
RES 408
RES 411 412 415 416 419 426 428 429
RES 432
RES 482 555 588 610
RES 612
RES 620 628
RES 645
RES 664 666
RES 685
RES 692
RES 694 695
RES 700
RES 740 745
RES 747
RES 829 830 835 861
RES 864 864 867 867 871 875 878 879 881 881 884 889
RES 892 893 895 895 897 898 900 900 904 906 909 909
RES 913
END
END
Received on Thu May 08 2003 - 01:53:01 PDT
