From: Ryan McGreevy (ryanmcgreevy_at_ks.uiuc.edu)
Date: Fri Dec 09 2016 - 12:46:04 CST
The error message likely means the potential file does not exist, which
happens in xMDFF when there is a problem generating it with phenix. Check
the map.log file in your working directory for the output of phenix and you
should see another, hopefully more informative, error message in there.
On Fri, Dec 9, 2016 at 12:23 AM Mark Hilge <markhilge_at_me.com> wrote:
> Dear namd users,
>
> I am using namd via the xMDFF module to refine a homo-dimer. While I can
> perform xMDFF runs when the input molecule contains two chains with
> identical atoms, I keep failing when I am trying
> to perform the same runs with chains that have different numbers of
> residues, e.g. in the case where I can build two loops in chain A that are
> not visible in chain B. The runs crash with the following
> complaint:
>
> namd2 +p8 O3028-step1.namd > O3028-step1.log
> ------------- Processor 0 Exiting: Called CmiAbort ------------
> Reason: FATAL ERROR: Problem reading grid force potential file
>
> Charm++ fatal error:
> FATAL ERROR: Problem reading grid force potential file
>
> Abort
>
>
> I do receive this error also when I am removing the symmetry restraints
> from the namd configuration file. Therefore, I am assuming that I am
> already doing something wrong when I create the psf or grid files
> from the pdb file with non-equal numbers of residues in the chains.
>
> Any help that resolves this problem is highly appreciated!
>
> Best wishes,
>
> Mark
>
>
>
>
>
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