When reading a trajectory file into paramfit for the purposes of creating a
series of gaussian input files, I get the following error:
Reading mdcrd file: carboxy_ring.mdcrd
Reading mdcrd file : carboxy_ring.mdcrd
Coordinate file passed format check
ERROR! Cannot read input mdcrd 0.000000!
Could not read structure 50 atom 0
The file was produced directly from cpptraj and it can be read by other
applications without issue.
I've tried removing the last few frames, no change.
I've tried inputting that there are only 49 frames, no change.
I will be trying more tonight using the files on the tutorial. If you are
curious I am testing if the forces fittings give different results for heme
parameters. So far the energy-based ones match fairly well with previous
work for deoxy-ferrous and carboxy-ferrous heme species, but I'd like to
explore the tools to get the best possible results.
-David Poole
San Francisco State University
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Received on Sun May 01 2016 - 21:30:02 PDT
