AMBER Archive (2008)

Subject: Re: AMBER: (no subject)

From: Robert Duke (rduke_at_email.unc.edu)
Date: Mon Jun 30 2008 - 11:43:11 CDT

Ah, but something is strange here. PMEMD DOES support the format you are
showing, which is a 6/7 format. What pmemd does not support is the new
keywords for groups (restraint_wt, restraintmask, bellymask). So perhaps
there is a compiler issue here. How was pmemd built on this machine? The
code that is failing is basically code from sander 6 for reading groups; I
would like to know if it needs to be updated for some new compiler
interpretation of a format, or something wonderful like that.
Regards - Bob Duke

----- Original Message -----
From: <fatima.chami_at_durham.ac.uk>
To: "Robert Duke" <rduke_at_email.unc.edu>
Cc: <amber_at_scripps.edu>
Sent: Monday, June 30, 2008 12:26 PM
Subject: AMBER: (no subject)

> Thanks for replying.
>
> I found out that PMEMD does not support the Group format of Amber 9 but
> instead
> it can do with Amber 6/7
>
> I tried what you already suggested but it did not work either
>
> but using sander.MPI things are working
>
> best wishes
> Fatima
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber_at_scripps.edu
> To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
> to majordomo_at_scripps.edu
>

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo_at_scripps.edu