AMBER Archive (2009)
Subject: Re: [AMBER] unsolved verbosity when running minimization
From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Mon Jul 06 2009 - 14:28:08 CDT
it looks like you have a high energy in your structure, a bond that is very
distorted. what do you mean by the verbosity? do you want less information?
ntpr determines how often it writes the energy info.
On Mon, Jul 6, 2009 at 3:09 PM, albert albert
> Dear Amber10 users,
> I am receiving the following error, when running a short test of
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 1 6.8820E+07 NaN 4.8579E+08 O 6909
> BOND = 331518.9485 ANGLE = 122306.0419 DIHED =
> VDWAALS = 29603626.4080 EEL = -157089.9138 EGB =
> 1-4 VDW = 38871594.5924 1-4 EEL = 33205.3388 RESTRAINT =
> I didn't understand the origin of this verbosity in my MPI.
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