AMBER Archive (2005)

Subject: Re: AMBER: MM_PBSA problem

From: Xin Hu (hux_at_mail.rockefeller.edu)
Date: Tue Apr 12 2005 - 14:31:45 CDT

> Hi Xin,
>
> I do not see any error message in your nmode_lig.1.out .
> Does your calculation stop ?
> If not, just wait a bit more. Nmode calculations are very long and nmode
> seems stuck just after having written what I saw in your output file,
> since it does not
> write anything until the matrix is diagonalized (this may take few hours,
> depending on the
> size of your system and the computer you have).
>
> Good luck,
> Fabien
>

Hi Fabien,
It has not stop yet, it took nearly five hours for the nmode calculation of
one snapshot, I think something must be wrong. I may try the
double-precision compilation, as suggested by Nelson.

Thanks for your help.

Xin

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