correct force calculation in lj/charmm/coul/msm/omp (1493ae5c) · Commits · 郑智淋 / lammps

src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -137,7 +137,7 @@ void PairLJCharmmCoulMSMOMP::eval(int iifrom, int iito, ThrData * const thr)
		const double prefactor = qqrd2e * qtmp*q[j]/r;
		const double egamma = 1.0 - (r/cut_coul)*force->kspace->gamma(r/cut_coul);
		const double fgamma = 1.0 + (rsq/cut_coulsq)*force->kspace->dgamma(r/cut_coul);
		forcecoul = prefactor * (fgamma - 1.0);
		forcecoul = prefactor * fgamma;

		if (EFLAG) ecoul = prefactor*egamma;
		if (sbindex) {