> Is it possible to reproduce the sander output's targetted rmsd results
> ever using ptraj? I do not think so. Here is a test case I have done.
...
> reference xraymin.rst
> trajin tgtmd_1.traj
> rms reference out rms_out_testing :1-18
Try adding the "mass" keyword; the RMSd in the targetted MD is mass
weighted...
rms reference mass out rms_out_testing :1-18
-- tec3
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Received on Mon Sep 24 2007 - 17:45:09 PDT
