On Tue, Nov 11, 2014, ZHAO Ruisheng wrote:
> Thanks for your reply. This thim , I did the heating in serial
> mode, and there is a error message (vlimit exceeded for step
> 0; vmax = 20.1728). Moreover, the potential energy at the
> beginning of MD (-15181) doesn't matches that at the end of
> minimization (-13176),but for the examples of amber tutorial
> (http://ambermd.org/tutorials/basic/tutorial1/section5.htm), the
> potential energy at beginning of MD (-44677) doesn't match that at the
> end of minimization (-41777) though.
I'm not sure what is going on with the tutorial, but you will need to fix
this for your problem. The force field and related parameters for the
minimization and dynamics need to be the same. Look carefully at all the
input parameters, and at the components of the energy to see if you can
isolate the differences.
...good luck....dac
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Received on Wed Nov 12 2014 - 04:30:02 PST
