VMD-L Mailing List
From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Thu Oct 11 2012 - 14:55:38 CDT
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Only the very early versions of ffTK require NAMD for the charge optimizations. We have since removed that dependency by writing our own energy functions used during the charge optimization. NAMD is still required for dihedral optimizations, however.
Please note that NAMD is an entirely separate program from VMD (although we call it from inside VMD). Please see this website for more information and to download it: http://www.ks.uiuc.edu/Research/namd/
Once you have it installed, use the "NAMD Binary" entry box in the "Input" collapsable element to tell ffTK where to find it.
Regards,
Chris
On Oct 11, 2012, at 2:43 PM, Him Bandhu Upadhyay wrote:
hi Chris,
I am unable to find the location of those binary files because I got confused whether they are in system file or are generated by FFTK and are stored in somewhere in working directory. As I noticed before in "Opt Charges" tab I do not need to specify the location for the "namd2" binary files.
Thanks
________________________________
Him Upadhyay
________________________________
From: Mayne, Christopher G [cmayne2_at_illinois.edu<mailto:cmayne2_at_illinois.edu>]
Sent: Thursday, October 11, 2012 1:09 PM
To: Him Bandhu Upadhyay
Cc: vmd-l
Subject: Re: vmd-l: Error message -" cannot find NAMD binary files" during parameterization using FFTK plugin.
You have to specify the location of your NAMD binary files under the "Input" collapsable menu. During the optimization startup, ffTK uses the ExecTool package to search for the "namd2" binary. If it cannot find it, the application halts (the optimization requires a NAMD run).
Regards,
Chris
On Oct 11, 2012, at 12:41 PM, Him Bandhu Upadhyay wrote:
Hello everyone,
During "Run Optimization" in "Opt. Torsions" tab in FFTK plugin for parameterization, it shows an error message - "Application halting due to the following errors: cannot find NAMD binary files ". Can anyone help me how to solve the problem.
Thanks
________________________________
Him Upadhyay
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