Dear Amber Users,
I tried to run constant volume simulation in sander on my system which contains a
oligomer of PMMA, CCl4 (solvent) and an AL203 suface on one end of my simulation
box. I kept my surface fixed usind ibelly option. When I saw the out
put, I see all the lines something like this.
vlimit exceeded for step 1 ; vmax = 76.24084257546498
I did not understand what does this mean.. I will really appreciate any kind of help.
Thanks and Regards,
Vikas
Here is my input file
Constant Volume Simulation
$cntrl
imin=0,
ntx=1,
ntpr=50,ntave=50,ntwr=100,iwrap=1,ntwx=50,ntwv=50,ntwe=50,
ntf=1,ibelly=1,
nstlim=50000,
temp0=293,tempi=293,ntt=1,
$end
Group input for free atoms
RES 97 478
END
END
Here is a part of my output
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0
Etot = -431535.2495 EKtot = 0.0000 EPtot = -431535.2495
BOND = 8.5327 ANGLE = 45.5612 DIHED = 11.2449
1-4 NB = 20.7394 1-4 EEL = 165.7328 VDWAALS = -4825.3232
EELEC = -426961.7373 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1004E+01
------------------------------------------------------------------------------
vlimit exceeded for step 1 ; vmax = 76.24084257546498
vlimit exceeded for step 2 ; vmax = 341.4593863767294
vlimit exceeded for step 3 ; vmax = 244.2105860683573
vlimit exceeded for step 4 ; vmax = 1599.303015312142
vlimit exceeded for step 5 ; vmax = 867.8064704885469
vlimit exceeded for step 6 ; vmax = 1258.503752549136
vlimit exceeded for step 7 ; vmax = 1340.628908318457
vlimit exceeded for step 8 ; vmax = 478.7609067941797
vlimit exceeded for step 9 ; vmax = 485.9933767324688
vlimit exceeded for step 10 ; vmax = 957.0247991912512
vlimit exceeded for step 11 ; vmax = 4113.593449257659
vlimit exceeded for step 12 ; vmax = 2741.646331849885
.....
.....
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Received on Mon Oct 13 2003 - 03:53:02 PDT
