Re: [AMBER] MD with different velocities.

From: David A Case <>
Date: Mon, 21 Jan 2019 09:01:23 -0500

On Mon, Jan 21, 2019, Rinsha Chk wrote:

> I would like to do the MD with different velocities for the same system.
>So I used ig=-1 and also modified irest and ntx to 0 and 1 respectively in
>the input file. But when I analyzed the trajectories it was identical even
>though each trajectory used different velocities (shown in the
>corresponding MD output file). Why it is so? Am I missing something?
>or doing something wrong?

You didn't specify an initial temperature, via tempi. Since the default
is zero, changing the random seed will have no effect on the run.

If you wish to start with different randomized velocities, set a
non-zero value for tempi.


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Received on Mon Jan 21 2019 - 06:30:03 PST
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