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AMBER Archive (2001)Subject: sander minimization problems with igb=3, ntb =0
From: Todd J. Minehardt (tjm_at_Princeton.EDU)
hi folks.....thanks to all who offered suggestions.....using 1 processor and setting igb=3 and ntb = 0
Minimize ATP transition state.
resulted in:
NSTEP ENERGY RMS GMAX NAME NUMBER
BOND = 332248.5034 ANGLE = 7573.1490 DIHED = 3967.5694
....so i thought, why don't i use the .rst file from this run and do a few more steps, this time on
NSTEP ENERGY RMS GMAX NAME NUMBER
BOND = 332248.5043 ANGLE = 7573.1490 DIHED = 3967.5694
NSTEP ENERGY RMS GMAX NAME NUMBER
BOND = 332261.7460 ANGLE = 7573.1477 DIHED = 3967.5693
NSTEP ENERGY RMS GMAX NAME NUMBER
BOND = 332274.9550 ANGLE = 7573.1476 DIHED = 3967.5693
NSTEP ENERGY RMS GMAX NAME NUMBER
BOND = ************* ANGLE = 7556.0906 DIHED = 3966.0898
.......i also tried expanding the box size, playing with the closeness factor in the solvatebox
-- Todd J. Minehardt Department of Chemistry Princeton University Princeton, NJ 08544-1009 Phone: 609.258.1932 Fax: 609.258.6746 tjm_at_princeton.edu
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