Calculating gradient of the potential (force field) on each atom.

From: Wasut Pornpatcharapong (wpornpat_at_mail.ucsd.edu)
Date: Thu Jan 12 2017 - 17:37:55 CST

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Hello all,

I would like to calculate the gradient of the potential (\grad V) on each atom and tried putting,

output onlyforces file

and wonder if this line in the configuration file gives me the force on each atom due to the potential. I would like to exclude the translational forces. If this does not work the way I intended, could you please suggest a way to compute the gradient of the potential on each atom given the coordinates, velocities, and the parameter file?

Thank you,

-Wasut

• Next message: Jessen Lucas: "How to get ideal alpha-helical, ω-shaped γ-turn, and turn/310-helix conformations"
• Previous message: Olya Kravchenko: "Re: Colvar distance xy to restrain ions"
• Next in thread: Brian Radak: "Re: Calculating gradient of the potential (force field) on each atom."
• Reply: Brian Radak: "Re: Calculating gradient of the potential (force field) on each atom."
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