[gmx-developers] Re: modify bondfree.c and recompile

Jian Zou jianzou at gmail.com
Tue Oct 21 17:03:37 CEST 2008

Hi Berk,

Thank you for the quick reply.

You are right, I only change the energy/force calculation part in
bondfree.c. I am using gmx4 but the potential I am writing is 1D
instead of 3D, so the tabulated bonding interaction does not apply to

Then what I should do is just "make" and then "make install-mdrun"
under the main directory of gromacs, am I right?



On Tue, Oct 21, 2008 at 11:01 AM,  Berk wrote:

Before make mdrun you also have to do make in src/gmxlib.
The make system knows the dependencies between all files.
To get everything up to date you should type make in the src directory.

I assume the function you modified only modifies energy and force output
so grompp and the tpr file can not know about this.

Note that in Gromacs 4.0 you can also use tabulated bonded interactions,
so you can now do (nearly) everything without modifying the code.


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