[Xplor-nih] XPLOR covar analysis
Charles at Schwieters.org
Charles at Schwieters.org
Thu Jun 7 14:34:12 EDT 2007
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Hello Dan--
> I tries several times in biowulf to run a covariance analysis and failed
> beacuase the dcd format was not understood to XPLOR.
> Can any of you know what .dcd trajectory file XPLORE expects.
> I run my MD in biowulf NAMD (CHARMM FF).
I can think of two possibilities.
1) make sure that the type of trajectory file matches- ASCII vs. binary.
2) apparently newer versions of the CHARMM dcd format include extra
information about periodic boundary conditions. Such files are
incompatible with the older format that Xplor-NIH uses. It would be
nice to fix this within Xplor-NIH, but for now try to write files
which follow the older format.
best regards--
Charles
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