Searched refs:ff_vdw (Results 1 – 4 of 4) sorted by relevance
| /dports/science/lammps/lammps-stable_29Sep2021/tools/msi2lmp/src/ |
| H A D | ReadFrcFile.c | 14 struct FrcFieldItem ff_atomtypes, equivalence, ff_vdw, ff_bond, ff_morse, ff_ang, ff_tor, ff_oop, variable
22 ClearFrcItem(&ff_vdw); in ClearFrcData()
79 SearchAndFill(&ff_vdw); in ReadFrcFile()
105 ff_vdw.keyword,ff_vdw.entries); in ReadFrcFile()
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| H A D | InitializeItems.c | 27 strcpy(ff_vdw.keyword,"#nonbond"); in InitializeItems()
28 ff_vdw.number_of_members = 1; in InitializeItems()
29 ff_vdw.number_of_parameters = 2; in InitializeItems()
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| H A D | GetParameters.c | 67 k = find_match(1,potential_types,ff_vdw,&backwards); in GetParameters()
74 k = find_match(1,equiv_types,ff_vdw,&backwards); in GetParameters()
81 if((ff_vdw.data[k].ff_param[0] != 0.0 ) && in GetParameters()
82 (ff_vdw.data[k].ff_param[1] != 0.0)) { in GetParameters()
84 (ff_vdw.data[k].ff_param[1]* in GetParameters()
85 ff_vdw.data[k].ff_param[1])/(4.0*ff_vdw.data[k].ff_param[0]); in GetParameters()
86 atomtypes[i].params[1] = pow((ff_vdw.data[k].ff_param[0]/ in GetParameters()
87 ff_vdw.data[k].ff_param[1]), in GetParameters()
91 atomtypes[i].params[0] = ff_vdw.data[k].ff_param[1]; in GetParameters()
92 atomtypes[i].params[1] = ff_vdw.data[k].ff_param[0]; in GetParameters()
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| H A D | Forcefield.h | 27 extern struct FrcFieldItem ff_atomtypes, equivalence, ff_vdw, ff_bond, ff_morse, ff_ang, ff_tor, ff…
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