AMBER Archive (2001)

Subject: ewald bomb in amber 6

From: Todd J. Minehardt (tjm_at_Princeton.EDU)
Date: Fri Jul 13 2001 - 09:21:50 CDT

hi folks.....set up a simulation just as i always do, nothing fancy.....when i try to minimize it,
i get the following message:

 EWALD BOMB in subroutine ew_recip/grid_weights
 nmine exceeds num_ks
 System must be very inhomogeneous. Cannot continue.
Terminated
logout

the first lines in min.out are

   NSTEP ENERGY RMS GMAX NAME NUMBER
      1 nan nan 3.3290E+10 CZ 11209

 BOND = 819.3590 ANGLE = 5097.4239 DIHED = 3670.0325
 VDWAALS = ************* EEL = nan HBOND = 0.0000
 1-4 VDW = 5915.4236 1-4 EEL = 30333.7495 CONSTRAINT = 0.0000

fyi, the crystal structure was minimized before i added counterions and solvated; this minimization
(in vacuo) worked fine. any idea what gives? tjm 

-- 
Todd J. Minehardt
Department of Chemistry
Princeton University
Princeton, NJ 08544-1009
Phone: 609.258.1932
Fax: 609.258.6746
tjm_at_princeton.edu