From: wood irene (irewood_at_gmail.com)
Date: Wed Mar 23 2011 - 12:59:01 CDT
My .dcd has 2500000 steps and 2500 frames, and I must to obtain an .xst
recorded every 10000 steps, that means that I must to get 250 times
the dimensions of the simulation box. There is any alternative way two get
the whole .xst file in only one step?
2011/3/21 Erik Santiso <esantiso_at_mit.edu>
> Hi Irene,
> If there is unit cell information in the dcd file, you can get the unit
> cell parameters with vmd. Just open the file with vmd and use molinfo get or
> pbctools. With pbctools you'd do something like:
> package require pbctools
> pbc get -namd
> That will give you the cell vectors. As far as I know, however, the origin
> is not stored in the dcd file. Depending on what you want to do this may not
> be important.
> On 3/21/11 10:25 AM, wood irene wrote:
>> Dear all,
>> could someone help me to get a .xst file from a .dcd file?
>> thank in advance
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