freeenergygpukernel.cpp File Reference

#include "gmxpre.h"
#include "config.h"
#include <cmath>
#include <iterator>
#include <memory>
#include <string>
#include <tuple>
#include <utility>
#include <vector>
#include <gtest/gtest.h>

Include dependency graph for freeenergygpukernel.cpp:

Description

Implements test of nonbonded fep kernel on gpu.

Implements the test logic from the bonded interactions also for the nonbonded fep kernel on gpu. This requires setting up some more input structures that in the bonded case.

The test setup consists of an atom pair that is evaluated in an fep setting (vanishing charge and lennard-jones parameters of atom #2) with and without softcore Potentials.

Author

Yiqi Chen yiqi..nosp@m.chen.nosp@m.@meta.nosp@m.x-te.nosp@m.ch.co.nosp@m.m