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Merge pull request #2770 from strlnkv/wall_region_morse_bug_fix

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wall/region Morse potential derivative correction
This commit is contained in:
Axel Kohlmeyer
2021-05-19 20:07:26 -04:00
committed by GitHub
parent b2641a4836 343fe6392b
commit a9427f20b2
1 changed files with 1 additions and 1 deletions
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src/fix_wall_region.cpp
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@ -397,7 +397,7 @@ void FixWallRegion::morse(double r)
{ {
double dr = r - sigma; double dr = r - sigma;
double dexp = exp(-alpha * dr); double dexp = exp(-alpha * dr);
fwall = coeff1 * (dexp*dexp - dexp) / r; fwall = coeff1 * (dexp*dexp - dexp);
eng = epsilon * (dexp*dexp - 2.0*dexp) - offset; eng = epsilon * (dexp*dexp - 2.0*dexp) - offset;
} }