Well, I am back. Remember my first and second mdruns. In my second, after stablizing my initial configuration in the 1st md run, I used cut off upto 6.3 whereas the potential minima is at 0.309. 6.3 is quite large a distance compared to 0.309.  In the second run, the kinetic energy increases which is correct but the total energy doesnt seem to remain constant even when there are 3 million steps involved.

How is this constant energy mode? KE increases(accepted) but the total never seems to be constant. I cant keep increasing my no. of steps. moreover how can so many vibrations be introduced at a temp. of 0.001 K.

I stabilized the initial configuration using 2 million steps so that there is less error.

Please help :(
-
karamyog.


On 5/18/06, Mark Abraham <[EMAIL PROTECTED]> wrote:
karamyog singh wrote:
> I know where the minimum is and I said exactly what you did. However I
> interpreted the potential becoming 0 as the point before r-min. The
> potential once becomes 0 before minimum potential value. I thought you
> were referring to that point and that is why i got confused and asked
> you further questions.

Yes, you want a cut-off such that both U and dU/dx approximates 0 :-)

Mark
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