AMBER Archive (2000)

Subject: (no subject)

From: David Konerding (dek_at_konerding.com)
Date: Wed Jun 14 2000 - 22:38:38 CDT

"Peter Gannett" writes:
>Amber users:
>
>We are using the sander_classic module of AMBER6 to equilibrate and run production
> dynamics on a sovated, ionized DNA. I was using control files previously used
> successfully with AMBER5. Everything seemed normal during the equilibration process
> except the trajectory files were empty. NTWXM was set to 999999, it is my understanding
> that this would keep NTWX active for 999999 steps. Disabling NTWXM (setting it to zero),
> gave me trajectory files but I don't understand why settin NTWXM to 999999 deactivated
> NTWX. Is this an AMBER6 thing?

Yes. I ran into the same bug a few months ago...

>From Dave Case:

NTWXM is now the Minimum frame to save, not the maximum, similarly
with NTWVM and NTWEM.

So, set NTWXM to 0 if you want to save frames starting at the beginning
of the trajectory.