[gmx-developers] Code for reading user-defined tabulated potentials in Gromacs

[Dheeraj Prakaash]

Hello all,

I'm working on a new forcefield to be incorporated in Gromacs for MD
simulations. More importantly, my work includes specifying user-defined
tabulated potential (table.xvg) during the production run using [-table]
tag. To code the part of the new forcefield which accepts/reads and
implements the tabulated potential, I need to study how Gromacs does it
first. So, could anyone please point me to the particular file which
contains the code to read and implement it?

Initially, I thought I had figured that tables.c file located in
gromacs4.5.5/src/mdlib/ did the trick. But to be sure, when I removed
tables.c file from gromacs and re-ran:
mdrun -deffnm -v xxx -table table.xvg

I still obtained the same resultant files with no change. In the md.mdp file,
values for vdwtype and coulombtype was changed to 'User'.

There are 20,000 lines of data in my table.xvg and even after I delete the
tables.c file from its location, the log file still says that the
user-defined tabulated potentials have been read. So, I infer that it is
some other file which helps read the tab-potentials. I haven't been
successful in figuring which one yet. Or is there a component of the same
function located elsewhere in Gromacs? Could someone help me with it? Any
help/suggestion would be greatly appreciated.

Apologies if my question is unorthodox. I did not find an answer to my
question on the archive neither did I receive a response from the users
mailing list.

Regards
Dheeraj
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