From: Duster, Adam (ADAM.DUSTER_at_ucdenver.edu)
Date: Sat Apr 11 2015 - 04:11:42 CDT
I would like to call an external program to modify the gradients in NAMD. I have used the following parameters in the .conf file:
output withforces extout_namd
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<http://www.ks.uiuc.edu/Research/namd/2.9/ug/node52.html> in the manual:
1 1 1 1 1
2 0 0 0 0
3 0 0 0 0
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.
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