AMBER Archive (2003)

Subject: AMBER: sander: vlimit problem

From: Vikas Varshney (vikas_var_at_rediffmail.com)
Date: Sun Oct 12 2003 - 21:19:41 CDT

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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