[gmx-developers] Monte Carlo

[Mark Abraham]

Andre Assunção S. T. Ribeiro wrote:
> Hi All,
> 
> I need a way to calculate potential energy without calculating the
> forces on each atom. Does anybody suggest a smart way to do that without
> making some huge modifications to the code?

Use a no-forces version of a kernel. You'll need to do some code reading 
(perhaps start with src/gmxlib/nonbonded/nonbonded.c) to see how the 
kernel table lookups are done so that you can call the right no-forces 
kernel.

Mark