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Merge Potential and Acceleration functions. Still need to optimize more
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Afonso Franco 2023-10-16 01:00:45 +01:00
parent da20f7966e
commit 44e386f674
Signed by: afonso
SSH key fingerprint: SHA256:JiuxZNdA5bRWXPMUJChI0AQ75yC+cXY4xM0IaVwEVys
50 changed files with 5658 additions and 48 deletions
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src/MD-original.cpp
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@ -561,7 +561,7 @@ computeAccelerations () {
// returns sum of dv/dt*m/A (aka Pressure) from elastic collisions with walls
double
VelocityVerlet (double dt, int iter, FILE *fp) {
VelocityVerlet (double dt, int iter, double *PE, FILE *fp) {
int i, j, k;
double psum = 0.;