VMD-L Mailing List

From: Nichols A. Romero (naromero_at_gmail.com)
Date: Thu Mar 29 2007 - 10:21:31 CDT

Hi,

I saw similar topics discussed on this forum but mine may be slightly
different.

I am doing ab initio MD using CP2K.
http://cp2k.berlios.de/

Occasionally, it seems like the DCD files that are created don't write the
header
information (or part of it). This seems related to restarts, but I am not
100% sure,
but this occasionally does happen.

In any case, given this 'damaged' DCD file is there anyway to figure out
what part of the
header is missing and then add the missing information.

I have that matdcd m-files tools if that helps.

P.S. I do not believe this is related to a different DCD version, as I have
been able to
read DCD files which are compliant with the most recent DCD standard. 

-- 
Nichols A. Romero, Ph.D.
1613 Denise Dr. Apt. D
Forest Hill, MD 21050
443-567-8328 (C)
410-306-0709 (O)