AMBER Archive (2008)

Subject: Re: AMBER: Heating POL3 Box Troubles

From: Paul Johns (pjohns_at_nd.edu)
Date: Fri Mar 14 2008 - 14:13:02 CDT

I initially didn't know about ipol = 1, until I was trying to solve
this, but no it still doesn't run when I exclude ipol = 1. It appears
that something goes wrong with the first step:

NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0
Etot = -41583.6048 EKtot = 0.0000 EPtot = -41583.6048
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 11841.5950
EELEC = -39278.6989 EHBOND = 0.0000 RESTRAINT = 0.0000
EPOLZ = -14146.5010
Dipole convergence: rms = 0.370E-04 temperature = 0.00
------------------------------------------------------------------------------

NSTEP = 1 TIME(PS) = 0.000 TEMP(K) =********* PRESS = 0.0
Etot = 167102406.7803 EKtot = 167143990.3851 EPtot = -41583.6048
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 11841.5950
EELEC = -39278.6989 EHBOND = 0.0000 RESTRAINT = 0.0000
EPOLZ = -14146.5010
Dipole convergence: rms = 0.370E-04 temperature = 0.00
------------------------------------------------------------------------------

vlimit exceeded for step 1; vmax = 190.8505

Paul

Thomas Steinbrecher wrote:
> Im no expert on water models, but does your simulation work if you run
> your pol3box without ipol=1? Also set nstlim to 100 and ntwx,ntpr to
> 1, so you can see where exactly when starting up your system something
> goes wrong.

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu