Dear Sir/Madam,
It is the ptraj file that I used to calculate rmsd,
===============================================
trajin jta.mdcrd
trajout jta_ptraj.mdcrd
rms first out jta_linker_nocenter.rmsfit :436-511,512 time 0.50
================================================
Then I type
====================
ptraj jta.prmtop < jta.ptraj
====================
however, everytime I do the calculation, it ends with the following message,
is it normal or due to some error that I should correct it?
================================================
Processing AMBER trajectory file 1K4T_aCPT4_md2.mdcrd
Set 1 .................................................
Set #50 appears corrupted (
22.681 -8.543 27.3283)
PTRAJ: Successfully read in 49 sets and processed 49 sets.
Dumping accumulated results (if any)
PTRAJ RMS: dumping RMSd vs time data
================================================
Best regards,
Ann
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Received on Wed Aug 16 2006 - 06:07:19 PDT
