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.durham.ac.uk>
To: "Robert Duke" <rduke.email.unc.edu>
Cc: <amber.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
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Received on Wed Jul 02 2008 - 06:07:25 PDT
