Hello everyone,
I have run into problems when trying to use IBELLY in a minimization
run. Here is
my input file. I am minimizing two solute molecules in a box of TIP3
waters:
---------------INSERT--------------------------------------------------
Steepest-Descents minimization of the solvent (solutes are kept fixed):
&cntrl
imin=1, maxcyc=200, scee=1.2, ntpr=20, ibelly=1,
ntwx=20, ntmin=2,
&end
&ewald
a=30.538, b=30.538, c=30.538,
&end
Allow only solvent (residues 3 to 824) to move:
RES 3 824
END
END
--------------END---INSERT---------------------------------------------
In the output file I get the following messages (end of file shown):
----------------INSERT-------------------------------------------------
...
......
.............
Warning: Although EWALD will work with belly
(for equilibration), it is not strictly correct!
LOADING THE BELLY ATOMS AS GROUPS
----- READING GROUP 1; TITLE:
Allow only solvent (residues 3 to 824) to move:
GRP 1 RES 3 TO 824
Number of atoms in this group = 2466
----- READING GROUP 2; TITLE:
END
rfree: End of file on unit 5
--------------END--INSERT-----------------------------------------------
Thank you for any advice.
Sincerely,
Marios Philippopoulos
--
Marios Philippopoulos, PhD
Structural Biology and Biochemistry Programme
Hospital for Sick Children
555 University Avenue
Toronto Ontario Canada M5G 1X8
mphilip_at_sickkids.on.ca
Received on Mon Feb 28 2000 - 11:53:51 PST
