[Xplor-nih] XPLOR covar analysis

[Charles at Schwieters.org]

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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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