Hello All,
I need to set up a small system with ~80 water molecules and few ions,
therefore I have solvated 4 simple ions (2 sodium and 2 chloride) in a
POL3 water box with the command solvatedBox. I created with tleap the
parm7, the coordinate file and also the pdb file with savepdb command. I
used setBox to set the PDB. My final box is a 16 Angs cube. I have set the
cutoff to 6. Angs. The box looks ok on vmd but when I start a simple
minimization with the input file:
# min
&cntrl
imin = 1,
maxcyc = 5000, dx0=0.5,
ntpr = 10, ntwr = 500,
ntf = 1, ntc = 1, ntb = 1,
cut = 6.0,
&end
I get:
Exceeding lastrst in get_stack
lastrst = 18418
top_stk= 0
isize = 21281
request= 21281
Increase lastrst in the &cntrl namelist
Note that even if I specify a lastrst (and a lastist) in the &cntrl
namelist nothing changes. Also even if I left the default box size (I
don't specify it with setBox I have the same problem). Note I also created
the box in other ways (using a portion of an equilibrated system) and I
always get stack around lastrst...
Can you please help?
Thanks in advance :)
Raffaella.
Also, out of curiosity, how come NTFF1 cannot be an odd number?
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Received on Wed Jan 16 2008 - 06:07:34 PST
