AMBER Archive (2002)

Subject: Re: Problem in run

From: David Case (case_at_scripps.edu)
Date: Sat Nov 09 2002 - 01:33:27 CST

On Sat, Nov 09, 2002, Monica wrote:

> I am running DRUG-DNA complex using NMR distances in explicit water.
> Minimization was done successfullt but when I am running initial
> equilibration it gave following error
>
>
> Rescaling velocities by 35.16041

This is pretty scary! My best guess is that you are using amber6 (?)
and that you set ntt=4 (?) That will only work for an equilibrated
system...I recommend ntt=1 for intial equilibration.

(Actually, I don't know of any situation where ntt=4 is a desirable option;
that's why it has been removed from current versions of sander.)

Of course, my guesses could be way wrong (basically, I searched the code
for your error message....). If you have problems in the future, please
give more information about what you did.

...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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