On Mon, Sep 2, 2013 at 4:59 PM, Xiaoquan Sun <egeh00.aol.com> wrote:
> Dear all,
>
>
> I am doing simulation as tutorial B1 section 5. But the second
> minimization always terminates by itself. The last output is following.
>
>
>
>
>
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 1150 -2.1849E+05 2.1469E+05 3.4874E+07 S1 98
>
>
> BOND = 7746.4403 ANGLE = 286.5608 DIHED =
> 115.8622
> VDWAALS = 19972.4948 EEL = -247627.5522 HBOND =
> 0.0000
> 1-4 VDW = 151.0176 1-4 EEL = 865.3288 RESTRAINT =
> 0.0000
>
>
>
> What happened?
>
This does not provide nearly enough information for us to help.
What version of Amber are you using? Which program is this? (sander or
pmemd?) Programs typically do not terminate without printing _something_
to standard error. Look at the standard output and error streams when you
run the program for any hint of an error message (even if it makes no sense
and looks like gibberish). Are you sure that the program finished? Are
you running the *exact* B1 tutorial files?
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon Sep 02 2013 - 15:00:02 PDT
