On Fri, Sep 05, 2008, Jose Borreguero wrote:
> I am trying to understand what went wrong with my minimization. The last
> lines of the output file do not indicate anything weird going on, or maybe
> the BOND energy term is indicating somethin (at the beginning of the
> minimization, BOND=115.7477 and at the end, BOND*=4411.3524 *).
> Where else should I look for pointers to the problem?
It is the *total* energy that is minimized -- did that go downhill from
the starting point?
It looks like your minimization may have converged, reaching an rms of
less than 0.0005, at some step after the last printed step. If so,
there is no reason, per se, to think that something is wrong. You can
examine the structure to see if there are individual bonds that are
leading to the large-ish bond energy, and so on.
...dac
> Here are the last lines of the output file:
> *NSTEP ENERGY RMS GMAX NAME NUMBER
> 20150 -5.7069E+04 1.1228E-03 4.5015E-02 H1 9884
>
> BOND = 4411.3524 ANGLE = 93.5743 DIHED =
> 212.3167
> VDWAALS = 10160.1516 EEL = -75579.7172 HBOND =
> 0.0000
> 1-4 VDW = 156.0090 1-4 EEL = 3475.8361 RESTRAINT =
> 1.9324
> EAMBER = -57070.4772*
> And here's the input file:
> *&cntrl
> imin=1, maxcyc=100000, ntmin=0, ntr=1,
> cut=10.0, nsnb=10, ntc=1, ntf=1, drms=0.0005
> &end
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Received on Sun Sep 07 2008 - 06:07:50 PDT
