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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5591 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-02-04 19:13:14 +00:00
parent 3ad614b04a
commit 89cbe1ceeb
9 changed files with 76 additions and 121 deletions
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7
src/KSPACE/pppm.cpp
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@ -144,6 +144,7 @@ void PPPM::init()
cutoff = *p_cutoff;
// if kspace is TIP4P, extract TIP4P params from pair style
// bond/angle are not yet init(), so insure equilibrium request is valid
qdist = 0.0;
@ -165,6 +166,12 @@ void PPPM::init()
if (force->angle == NULL || force->bond == NULL)
error->all("Bond and angle potentials must be defined for TIP4P");
if (typeA < 1 || typeA > atom->nangletypes ||
force->angle->setflag[typeA] == 0)
error->all("Bad TIP4P angle type for PPPM/TIP4P");
if (typeB < 1 || typeA > atom->nbondtypes ||
force->bond->setflag[typeB] == 0)
error->all("Bad TIP4P bond type for PPPM/TIP4P");
double theta = force->angle->equilibrium_angle(typeA);
double blen = force->bond->equilibrium_distance(typeB);
alpha = qdist / (2.0 * cos(0.5*theta) * blen);