From: jnsong (jnsong_at_itcs.ecnu.edu.cn)
Date: Tue May 24 2011 - 03:12:57 CDT
Dear all,
I'm writing here to ask your generous help!
I have found the following DCD stored format in the webset:
http://www.ks.uiuc.edu/Research/vmd/plugins/molfile/dcdplugin.html
its contents:
-------------------------------------------------------------------
HDR NSET ISTRT NSAVC 5-ZEROS NATOM-NFREAT DELTA 9-ZEROS
`CORD' #files step 1 step zeroes (zero) timestep (zeroes)
interval
C*4 INT INT INT 5INT INT DOUBLE 9INT
==========================================================================
NTITLE TITLE
INT (=2) C*MAXTITL
(=32)
==========================================================================
NATOM
#atoms
INT
==========================================================================
X(I), I=1,NATOM (DOUBLE)
Y(I), I=1,NATOM
Z(I), I=1,NATOM
==========================================================================
----------------------------------------------------------------------------
I don't know the meaning of "5-ZEROS", "NATOM-NFREAT", "9-ZEROS", since the value of them are all zero,
why put them in the dcd file?
what's the meaning of "NTITLE" and "TITLE"?
where can I find the information for unit cell?
Would you please to give me some advice and some help?
Thank you very much!
Jianing
-- Jianing Song Ph. D. Student Institute of Theoretical and Computational Sciences Dept. Phys. East China Normal University 200062 3663 North Zhongshan Road Shanghai, P. R. China
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