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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9193 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-01-02 17:30:37 +00:00
parent 47fcc6f93b
commit c3ed94c40c
3 changed files with 5 additions and 5 deletions
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2
src/MOLECULE/pair_hbond_dreiding_lj.cpp
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@ -289,7 +289,7 @@ void PairHbondDreidingLJ::settings(int narg, char **arg)
void PairHbondDreidingLJ::coeff(int narg, char **arg)
{
if (narg < 6 || narg > 9)
if (narg < 6 || narg > 10)
error->all(FLERR,"Incorrect args for pair coefficients");
if (!allocated) allocate();

6
src/MOLECULE/pair_hbond_dreiding_morse.cpp
View File

@ -139,10 +139,10 @@ void PairHbondDreidingMorse::compute(int eflag, int vflag)
r = sqrt(rsq);
dr = r - pm->r0;
dexp = exp(-pm->alpha * dr);
eng_morse = pm->d0 * (dexp*dexp - 2.0*dexp);
force_kernel = pm->morse1*(dexp*dexp - dexp)/r * pow(c,(double)pm->ap);
force_angle = pm->ap * eng_morse * pow(c,pm->ap-1.0)*s;
eng_morse = pm->d0 * (dexp*dexp - 2.0*dexp);
if (rsq > pm->cut_innersq) {
switch1 = (pm->cut_outersq-rsq) * (pm->cut_outersq-rsq) *
(pm->cut_outersq + 2.0*rsq - 3.0*pm->cut_innersq) /
@ -215,7 +215,7 @@ void PairHbondDreidingMorse::compute(int eflag, int vflag)
void PairHbondDreidingMorse::coeff(int narg, char **arg)
{
if (narg < 8 || narg > 11)
if (narg < 7 || narg > 11)
error->all(FLERR,"Incorrect args for pair coefficients");
if (!allocated) allocate();
@ -415,10 +415,10 @@ double PairHbondDreidingMorse::single(int i, int j, int itype, int jtype,
r = sqrt(rsq);
dr = r - pm->r0;
dexp = exp(-pm->alpha * dr);
eng_morse = pm->d0 * (dexp*dexp - 2.0*dexp); //<-- BUGFIX 2012-11-14
force_kernel = pm->morse1*(dexp*dexp - dexp)/r * pow(c,(double)pm->ap);
force_angle = pm->ap * eng_morse * pow(c,pm->ap-1.0)*s;
eng_morse = pm->d0 * (dexp*dexp - 2.0*dexp);
if (rsq > pm->cut_innersq) {
switch1 = (pm->cut_outersq-rsq) * (pm->cut_outersq-rsq) *
(pm->cut_outersq + 2.0*rsq - 3.0*pm->cut_innersq) /

2
src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp
View File

@ -211,10 +211,10 @@ void PairHbondDreidingMorseOMP::eval(int iifrom, int iito, ThrData * const thr)
r = sqrt(rsq);
dr = r - pm->r0;
dexp = exp(-pm->alpha * dr);
eng_morse = pm->d0 * (dexp*dexp - 2.0*dexp);
force_kernel = pm->morse1*(dexp*dexp - dexp)/r * pow(c,(double)pm->ap);
force_angle = pm->ap * eng_morse * pow(c,(double)pm->ap-1.0)*s;
eng_morse = pm->d0 * (dexp*dexp - 2.0*dexp);
if (rsq > pm->cut_innersq) {
switch1 = (pm->cut_outersq-rsq) * (pm->cut_outersq-rsq) *
(pm->cut_outersq + 2.0*rsq - 3.0*pm->cut_innersq) /