Hi Momo,
> My FINAL RESULTS look =
>
>
> NSTEP ENERGY RMS GMAX
> NAME NUMBER
> 10000 4.1105E+02 3.0132E+00 1.7689E+01 H117 14
>
> BOND = 2.6696 ANGLE = 17.0783 DIHED =
> 158.3704
> VDWAALS = -37.1515 EEL = -631.0683 HBOND =
> 0.0000
> 1-4 VDW = 32.3588 1-4 EEL = 868.7910 RESTRAINT =
> 0.0000
>
> Is it an obligation to obtain a negative ENERGY else in what kind of
> simulation we must have a negative energy ???
No. This has been discussed on the list several times before. E.g.:
http://archive.ambermd.org/200803/0088.html
The origin in classical MD simulations is essentially arbitrary and changes
between different molecules. Take a look at equation and you should see that
it a positive energy is perfectly reasonable.
Good luck,
Ross
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|\oss Walker
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| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
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Received on Sun Feb 01 2009 - 01:08:58 PST
