Skip to content

GitLab

Switch branch/tag
Find file Normal viewHistoryPermalink
customGBChainRule.cl 288 Bytes
Newer Older
Peter Eastman's avatar
Continuing OpenCL implementation of CustomGBForce  
Peter Eastman committed
1
2
3
4
5
6
7
8
9 
#ifdef USE_CUTOFF
if (!isExcluded && atom1 < NUM_ATOMS && atom2 < NUM_ATOMS && atom1 != atom2 && r2 < CUTOFF_SQUARED) {
#else
if (!isExcluded && atom1 < NUM_ATOMS && atom2 < NUM_ATOMS && atom1 != atom2) {
#endif
    float tempForce = 0.0f;
    COMPUTE_FORCE
    dEdR += tempForce*invR;
}