AMBER Archive (2006)

Subject: Re: AMBER: vlimit exceeded for step 0, vmax = infinity

From: David A. Case (case_at_scripps.edu)
Date: Wed Nov 08 2006 - 10:48:01 CST

On Wed, Nov 08, 2006, Rachel wrote:

> vlimit exceeded for step 0 ; vmax = Infinity
>
> tempi = 0.0,
> temp0 = 300.0,
> ntt = 3,
> gamma_ln = 1.0,

As a wild guess, try a short (10 step) simulation with tempi set to some small
but non-zero value. It is possible that Langevin dynamics has some bad
behavior when all the velocities are zero. Alternatively, try a short
simulation with ntt=1.

This is shooting in the dark, but it is simple enough to be worth a try.

...good luck....dac

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu