Dear amber users,
I am trying to minimize a solvated protein (about 33.000 atoms) using
cartesian restraints.
Here is my input file
Minimization with Cartesian restraints
&cntrl
imin=1, ncyc=400, maxcyc=5000,
ntc=1, ntb=1,
ntpr=25,
ntr=1, cut=8,
&end
partie de proteine fixee
200.0
RES 1-383
END
END
and this is the error message I got in the output file:
| Local SIZE OF NONBOND LIST = 6425932
| TOTAL SIZE OF NONBOND LIST = 6425932
Exceeding lastrst
lastrst = 2000000
top_stk= 1981176
isize = 150744
request= 2131920
Increase lastrst in the &cntrl namelist
Can someone tell me, how do I have to change the input file to run the
minimization?
thank you in advance
Itziar
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Received on Wed Jan 14 2004 - 15:53:15 PST
