From: harish vashisth (harish.vashisth_at_gmail.com)
Date: Fri Dec 21 2007 - 16:16:23 CST
Thanks for your reply. I know how to use tcl-forces nicely in namd but i do
not see any default command to evaluate on-the-fly interaction energies as i
wrote in my mail. If you know anything in particular about such a utility,
please let me know.
On Dec 21, 2007 5:12 PM, luca <bellucci14_at_unisi.it> wrote:
> Hi Hirish,
> with tclforce interface you can read coordinates of your MD simulation at
> every step.
> With these, you can evaluate interactions or forces you want.
> You can see in mailing list or manual for some example of tcl-force.....
> In Mailing list search for Re: Distance restraint
> > Hi all,
> > I apologize for resending this query. Is it possible in
> > script to evaluate on-the-fly some kind of interaction energy between a
> > group of atoms? Let me elaborate a bit more---What I am thinking is to
> > some kind of force to certain atoms and observe suppose VDW interaction
> > energy with another group of atoms, and use it as a condition for
> > any decision further. Therefore, I need some way to compute this
> > energy inside TCL-FORCES script. Any help and ideas will do great.
> > Thanks and regards
> > -harish
-- Harish Vashisth PhD Candidate & Research Fellow Deptt. Of Chemical & Biological Engineering Office: CAT-361, Drexel University Philadelphia,PA,19104 Mail: hl332_at_drexel.edu Cell: 215-869-5978 http://www.pages.drexel.edu/~hl332/
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