+Amber Users,
My molecule which contains 1 new atom and is made up of 1 new residue
repeated
in a lattice is blowing apart at the equilibrium stage. The output of the
equilibration
follows. Is it obvious which parameter blows up first? Can anything be
told
from this equilibration output?
Are there general reasons why the atoms would all separate from each
other?
The data in the frcmod file that I assigned are ballpark with other similar
parameters/molecules, so even if they were slightly off, it shouldn't cause
a blow up. The minimization energy prior to this looked reasonable.
What kinds of things should I check in this type of problem?
Thanks.
--Julie
| Local SIZE OF NONBOND LIST = 1903418
| TOTAL SIZE OF NONBOND LIST = 1903418
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 304.28 PRESS =
0.0
Etot = -22104.6357 EKtot = 4222.0829 EPtot =
-26326.7187
BOND = 144.4108 ANGLE = 422.0464 DIHED =
566.4332
1-4 NB = 1568.3971 1-4 EEL = -9231.7817 VDWAALS =
-2585.5964
EELEC = -17210.6281 EHBOND = 0.0000 RESTRAINT =
0.0000
----------------------------------------------------------------------------
--
NSTEP = 1 TIME(PS) = 0.005 TEMP(K) = 304.17 PRESS =
0.0
Etot = -22106.2294 EKtot = 4220.4893 EPtot =
-26326.7187
BOND = 144.4108 ANGLE = 422.0464 DIHED =
566.4332
1-4 NB = 1568.3971 1-4 EEL = -9231.7817 VDWAALS =
-2585.5964
EELEC = -17210.6281 EHBOND = 0.0000 RESTRAINT =
0.0000
----------------------------------------------------------------------------
--
vlimit exceeded for step 1 ; vmax = 139.057814268365
NSTEP = 2 TIME(PS) = 0.010 TEMP(K) = 12093.05 PRESS =
0.0
Etot = 171734.3247 EKtot = 167797.8906 EPtot =
3936.4341
BOND = 7973.0844 ANGLE = 3071.4581 DIHED =
16280.2842
1-4 NB = 1705.3258 1-4 EEL = -9280.7139 VDWAALS =
-2431.5576
EELEC = -13381.4469 EHBOND = 0.0000 RESTRAINT =
0.0000
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Received on Fri Feb 18 2005 - 07:53:00 PST
