From: Mark Hilge (markhilge_at_me.com)
Date: Fri Dec 09 2016 - 00:17:19 CST
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
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
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!
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