I am trying to restart a belly calculation in Amber 7. My input file is
&cntrl
imin=0,
irest=1,
ibelly=1,
ntx=7,
ntt=1,
temp0=300.0,
ntp=0,
tautp=0.2,
ntf=2,
ntc=2,
ntb=0,
dt=0.002,
nstlim=100,
ntwe=0,
ntwx=500,
ntpr=25,
ntwr=50,
iwrap=1,
lastist=30000000,
lastrst=30000000,
&end
&ewald
use_pme=0,
eedmeth=5,
&end
Belly
RES 9 10
RES 12 14
(rest of belly residues follow)
END
END
The job terminates with the following message in the .out file:
Ewald PARAMETER RANGE CHECKING:
parameter alpha: (unit cell angle) has value 0.12855-268
This is outside the legal range
Lower limit: 0.30000E+02 Upper limit: 0.15000E+03
Check ew_legal.h
The previous belly calculation (which I am trying to restart) used the
same jobscript as above, except ntx =1 and irest=0. I am using the .rst
file generated in the previous belly calculation. I get the same error
message if I leave out the use_pme=0 and eedmeth=5 statements.
One other observation: In the original simulation that I am trying to
restart, I thought the use_pme=0 and eedmeth=5 statements would turn PME
off. This did not appear to be the case from the output from the original
simulation.
Can anyone help me understand what I am doing wrong?
Thank you for your help.
Ed Pate
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Fri Apr 22 2005 - 01:53:00 PDT
