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
Received on Fri Jul 13 2001 - 07:21:50 PDT
