Dear Amber users:
I want to use ibelly to only allow parts of a molecule
to move (ibelly=1), and also use distance-dependent
dielectric constant (igb=3). However, minimization
does not work and shows an error message:
"When igb>0, the moving part must be at the start of
the molecule."
Should the moving part be ONLY at the start of the
molecule?
Thanks,
Qing Zhang
P.S. a piece of output:
===============================================
LOADING THE BELLY ATOMS AS GROUPS
----- READING GROUP 1; TITLE:
C:1-5 only allow added tails to move
GRP 1 RES 238 TO 242
Number of atoms in this group = 58
----- READING GROUP 2; TITLE:
D:1-4
GRP 2 RES 365 TO 368
Number of atoms in this group = 55
----- READING GROUP 3; TITLE:
G:1-5
GRP 3 RES 727 TO 731
Number of atoms in this group = 58
----- READING GROUP 4; TITLE:
H:1-4
GRP 4 RES 854 TO 857
Number of atoms in this group = 55
----- 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) = 226 3881
1
===================================================
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Received on Fri Oct 17 2003 - 23:53:00 PDT
