From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Tue Apr 07 2009 - 19:45:45 CDT
On Tue, 2009-04-07 at 19:53 -0400, JT wrote:
> Well, it might take alot of disk space, but you can do it by telling
> NAMD to write out every step into the output DCD, then use catdcd to
> splice together the desired trajectory.
that would be _very_ inefficient and can easily
flood file systems.
> On Apr 7, 2009, at 3:29 PM, Goutham wrote:
> > I thought NAMD can read TCL scripts in the config file.. Wouldn't
> > that work?
> > A tcl script to modify the dcd write frequency?
in general, it is difficult to modify input parameters, once
a calculation is started. you would have to re-initialize most
of the internal data structures. not very efficient.
before speculating any further, it might be helpful to learn
what the application would that that requires such an unusual
> > On Tue, Apr 7, 2009 at 5:45 AM, Axel Kohlmeyer <akohlmey_at_gmail.com>
> > wrote:
> >> On Tue, Apr 7, 2009 at 6:24 AM, Mert GÃ¼r <gurmert_at_gmail.com> wrote:
> >>> Hi everyone!
> >>> I want to write the coordinates of 3 subsequent time frames into
> >>> my DCD
> >>> file.
> >>> For example
> >>> Lets say I have a DCD writing frequency of every 100th step. Hence
> >>> I am
> >>> writing the coordinates for the 100.time step and then for the 200.
> >>> timestep......
> >>> But what I need to do is to write my coordinates for the 100.,
> >>> 101, 102
-- ======================================================================= Axel Kohlmeyer akohlmey_at_cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
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