[gmx-developers] Update partial charges after every iteration, add a term to the potential energy

Miguel Garcia miguel at phas.ubc.ca
Tue Dec 13 00:39:13 CET 2011


I am new at modifying modifying the gromacs source code, so I need a place
to start. What I intend to do, is update the partial charges of a specific
small molecule after every iteraction, depending on the electric field
felt by the molecule. My question is basically which c files I need to
modify? More precisely:

a) Which c file gives me the electric field at a particular position?

b) Which c file reads the partial charges from the topology? (So I can
change it to read the charges from an internally updated table)

An alternative is for me to add a new term to the non bonded potential
energy. I cannot use the tabulated table feature, since I want this new
term to be proportional to the Field.

c) So in which c file is the potential function calculated?

Thank you so much!

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