AMBER Archive (2003)

Subject: Re: AMBER: dynamics of isolated system

From: David A. Case (case_at_scripps.edu)
Date: Tue Jul 29 2003 - 19:35:03 CDT

On Tue, Jul 29, 2003, Herbert Georg wrote:
>
> Within this spirit, I'm trying to perform a MD of an isolated system...
>
> NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0
> Etot = nan EKtot = 0.0000 EPtot = nan
> BOND = 4.0519 ANGLE = nan DIHED = 73.9878
> 1-4 NB = 23.5207 1-4 EEL = 619.4757 VDWAALS = 59562.8837
> EELEC = -389.5910 EHBOND = 0.0000 RESTRAINT = 0.0000

The fact that the Angle energy is nan ("not a number") indicates that
something is wrong, but it's hard to say what without seeing your input
files. You could try a (short) minimization to see if the same thing occurs;
if that doesn't help, we are going to need more information.

..good luck...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
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