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Dear Amber Community,
I am starting an explicit solvent simulation in Amber7. As suggested in
the amber manuals, I at first run a minimization with the solute
restrained. The solute is quite large with 4548 atoms.
When I start the simulation the job quits very quickly with the following
message:
5. REFERENCE ATOM COORDINATES
----- READING GROUP 1; TITLE:
Group input for restrained atoms
GROUP 1 HAS HARMONIC CONSTRAINTS 500.00000
GRP 1 RES 1 TO 249
Number of atoms in this group = 4548
----- END OF GROUP READ -----
Exceeding lastist in get_istack
lastist = 2000000
top_stk= 1786044
isize = 232008
request= 2018052
Increase lastist in the &cntrl namelist
The input file is as follows:
&cntrl
imin = 1,
maxcyc = 1500,
ncyc = 500,
ntb = 1,
igb = 0,
cut = 12,
ntr = 1,
&end
Group input for restrained atoms
500.0
RES 1 249
END
END
Does this mean that the entire system is too large or is it just
something concerning the restraining command? How can I resolve this
problem to move on?
Best Regards,
Armin
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Received on Mon Nov 29 2004 - 22:53:00 PST
