AMBER Archive (2004)

Subject: AMBER: error in minimization

From: Itziar Maestre Asenjo (itziar_at_qorws1.uab.es)
Date: Tue Jan 13 2004 - 09:12:22 CST

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

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu