Hi Tim
I've included the files. There are two source files in the src/ directory
(fix_cavity.*) and an example input in the cavity/ directory. To add to
your lammps distribution, add the fix_cavity files to the src/ directory,
edit src/Makefile.list and add the .cpp and .h filenames to the
appropriate lines, and finally edit src/style_user.h so that lammps can
use the fix. Change the following lines:
#ifdef FixInclude
#endif
#ifdef FixClass
#endif
to
#ifdef FixInclude
#include "fix_cavity.h"
#endif
#ifdef FixClass
FixStyle(cavity, FixCavity)
#endif
The format for the fix is as follows:
fix [name] [group] cavity [spring constant] sphere [x] [y] [z] [final radius]
so in the example:
fix hole all cavity 5.0 sphere 0.0 0.0 0.0 10.0
grows a spherical cavity centered at the origin, with a force proportional
to 5 kcal/mol/Ang^2, ending with a final radius of 10 Ang. The cavity will
be grown uniformly through the next run.
Naveen
fix_cavity.tar (200 KB)