tpxv_TransformationPullCoord, /**< Support for transformation pull coordinates */
tpxv_SoftcoreGapsys, /**< Added gapsys softcore function */
tpxv_ReaddedConstantAcceleration, /**< Re-added support for constant acceleration NEMD. */
+ tpxv_RemoveTholeRfac, /**< Remove unused rfac parameter from thole listed force */
tpxv_Count /**< the total number of tpxv versions */
};
serializer->doReal(&iparams->thole.a);
serializer->doReal(&iparams->thole.alpha1);
serializer->doReal(&iparams->thole.alpha2);
- serializer->doReal(&iparams->thole.rfac);
+ if (file_version < tpxv_RemoveTholeRfac)
+ {
+ real noRfac = 0;
+ serializer->doReal(&noRfac);
+ }
+
break;
case F_LJ:
serializer->doReal(&iparams->lj.c6);
newparam->thole.a = old[0];
newparam->thole.alpha1 = old[1];
newparam->thole.alpha2 = old[2];
- if ((old[1] > 0) && (old[2] > 0))
- {
- newparam->thole.rfac = old[0] * gmx::invsixthroot(old[1] * old[2]);
- }
- else
- {
- newparam->thole.rfac = 1;
- }
break;
case F_BHAM:
newparam->bham.a = old[0];
* \param[in] a Thole factor
* \param[in] alpha1 Polarizability 1 (nm^3)
* \param[in] alpha2 Polarizability 2 (nm^3)
- * \param[in] rfac Distance factor
* \return The structure itself.
*/
- iListInput setTholePolarization(real a, real alpha1, real alpha2, real rfac)
+ iListInput setTholePolarization(real a, real alpha1, real alpha2)
{
ftype = F_THOLE_POL;
fep = false;
iparams.thole.a = a;
iparams.thole.alpha1 = alpha1;
iparams.thole.alpha2 = alpha2;
- iparams.thole.rfac = rfac;
return *this;
}
/*! \brief Set parameters for Water Polarization
std::vector<iListInput> c_InputPols = {
{ iListInput(2e-5, 1e-8).setPolarization(0.12) },
{ iListInput(2e-3, 1e-8).setAnharmPolarization(0.0013, 0.02, 1235.6) },
- { iListInput(1.4e-3, 1e-8).setTholePolarization(0.26, 0.07, 0.09, 1.6) },
+ { iListInput(1.4e-3, 1e-8).setTholePolarization(0.26, 0.07, 0.09) },
{ iListInput(2e-3, 1e-8).setWaterPolarization(0.001, 0.0012, 0.0016, 0.095, 0.15, 0.02) },
};
iparams.anharm_polarize.khyp);
break;
case F_THOLE_POL:
- writer->writeLineFormatted("a=%15.8e, alpha1=%15.8e, alpha2=%15.8e, rfac=%15.8e",
+ writer->writeLineFormatted("a=%15.8e, alpha1=%15.8e, alpha2=%15.8e",
iparams.thole.a,
iparams.thole.alpha1,
- iparams.thole.alpha2,
- iparams.thole.rfac);
+ iparams.thole.alpha2);
break;
case F_WATER_POL:
writer->writeLineFormatted(
} wpol;
struct
{
- real a, alpha1, alpha2, rfac;
+ real a, alpha1, alpha2;
} thole;
struct
{