From: David Hardy (dhardy_at_ks.uiuc.edu)
Date: Sat Apr 11 2015 - 12:05:49 CDT
Dear Adam,
All config file commands following "run" or "minimize" must then all be valid Tcl. I think the problem you are having is that the extForces and subsequent commands you list below are not valid Tcl. Try listing the "ext" commands before "run."
Best regards,
Dave
-- David J. Hardy, Ph.D. Theoretical and Computational Biophysics Beckman Institute, University of Illinois dhardy_at_ks.uiuc.edu http://www.ks.uiuc.edu/~dhardy/ On Apr 11, 2015, at 4:11 AM, "Duster, Adam" <ADAM.DUSTER_at_ucdenver.edu> wrote: > Hello, > I would like to call an external program to modify the gradients in NAMD. I have used the following parameters in the .conf file: > > run 1 > output withforces extout_namd > extForces yes > extCoordFilename pcs_coords > extForceFilename 'forces' > > Currently I am just trying to get this working with a small test system of 1 water molecule. I have written the following 'forces' file to test the program according to this page in the manual: > > 1 1 1 1 1 > 2 0 0 0 0 > 3 0 0 0 0 > 55 > > What I am trying to do is replace the x, y, and z forces in atom 1 with 1kcal/mol/A, and add 0 kcal/mol/A to the other atoms. However, I receive this error instead: > > FATAL ERROR: Setting parameter extForces from script failed! > > If anybody has any advice on how I can do this correctly I would be very grateful. > Thank you, > Adam Duster
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