Amber users,
I am trying use antechamber to create prep (and frcmod) files for a large
ligand (126 atoms). It is essentially two protien chains linked together
by an organic backbone. When I run antechamber I get the following error
message:
CARTESIAN AM1 STANDARD DIRECT OPT=BFGS XTEST=0.0001 CHARGE=-3
created by wmopcrt()
CARTESIAN - CARTESIAN COORDINATE FORMAT SELECTED
AM1 - AM1 HAMILTONIAN TO BE USED
STANDARD - STANDARD CLOSED-SHELL CALCULATION (NO D&C)
DIRECT - DO NOT STORE 2-ELECTRON INTEGRALS IN SCF CALCULATIONS
OPT=BFGS - CARRY OUT A BFGS GEOMETRY OPTIMIZATION
XTEST=0.0001 - GEOMETRY OPTIMIZATION COORDINATE CHANGE CRITERION =
0.00010
CHARGE=-3 - A NET CHARGE OF -3.00 TO BE PLACED ON SYSTEM
NUMBER OF ATOMS = 124
TOTAL NUMBER OF BASIS FUNCTIONS = 313
TOTAL NUMBER OF ELECTRONS = 352
DEFAULT SETTINGS FOR CALCULATION
--------------------------------
- D&C TEMPERATURE OF 1000.00 K WILL BE USED
- NO TIME LIMIT ON CALCULATION
ETEST = 0.002000
XTEST = 0.000100
GNTEST = 2.410913
GTEST = 0.500000
NUMBER OF VARIABLES= 372
UPDATING PAIRLIST
NPAIRS = 7626
CYCLE = 0 TIME = 47.565 ENERGY = -405.624288
GNORM = 473.513 GRDMAX = 114.8450 GRDAVR = 17.6764
DELTAE = 0.000000 DELTAX = 0.000000
MAXIMUM NUMBER OF ATOMS IN BFGS SEARCH EXCEDEED
Max Degree = 180 NPAR= 372
INCREASE MXATTS IN divcon.dim AND RECOMPILE
FINAL QUANTITIES:
-----------------
NUMBER OF FULLY DIAGONALIZED SUBSYSTEMS: 1
NUMBER OF FROZEN SUBSYSTEMS: 0
NUMBER OF SCF CALCULATIONS = 1
ELECTRONIC ENERGY = -143107.91168290 EV
CORE-CORE REPULSIONS = 130880.02283529 EV
TOTAL ENERGY = -12227.88884761 EV
HEAT OF FORMATION = -405.62428815 KCAL/MOL
FERMI ENERGY = 0.00000000 EV
I have tried increasing MXATTS to 150 (and then 400) and then recompiled
divcon, but I still get the same error message. Does anybody have any
advice on how to get around this problem? Or can divcon not deal with such
a large ligand?
Many thanks
Dr Steve Enoch
GlaxoSmithKline
UK
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Received on Wed Jul 14 2004 - 16:53:00 PDT
