Loading doc/Section_howto.html +10 −4 Original line number Diff line number Diff line Loading @@ -432,10 +432,9 @@ angle style of <I>harmonic</I> or <I>charmm</I> should also be used. </P> <P>Currently, only a four-point model for long-range Coulombics is implemented via the LAMMPS <A HREF = "pair_lj.html">pair style lj/cut/coul/long/tip4p</A>. We plan to add a cutoff version in the future. For both models, the bond lengths and bond angles should be held fixed using the <A HREF = "fix_shake.html">fix shake</A> command. lj/cut/coul/long/tip4p</A>. A cutoff version may be added the future. For both models, the bond lengths and bond angles should be held fixed using the <A HREF = "fix_shake.html">fix shake</A> command. </P> <P>These are the additional parameters (in real units) to set for O and H atoms and the water molecule to run a rigid TIP4P model with a cutoff Loading Loading @@ -504,6 +503,13 @@ LJ epsilon, sigma of OH, HH = 0.0 <BR> <P>r0 of OH bond = 1.0<BR> theta of HOH angle = 109.47 <BR> </P> <P>To use TIP3P with a long-range Coulombic solver (Ewald or PPPM in LAMMPS), the only parameters that change are the partial charge assignments: </P> <P>O charge = -0.8476<BR> H charge = 0.4238 <BR> </P> <HR> <A NAME = "4_10"></A><H4>4.10 Coupling LAMMPS to other codes Loading doc/Section_howto.txt +10 −4 Original line number Diff line number Diff line Loading @@ -428,10 +428,9 @@ angle style of {harmonic} or {charmm} should also be used. Currently, only a four-point model for long-range Coulombics is implemented via the LAMMPS "pair style lj/cut/coul/long/tip4p"_pair_lj.html. We plan to add a cutoff version in the future. For both models, the bond lengths and bond angles should be held fixed using the "fix shake"_fix_shake.html command. lj/cut/coul/long/tip4p"_pair_lj.html. A cutoff version may be added the future. For both models, the bond lengths and bond angles should be held fixed using the "fix shake"_fix_shake.html command. These are the additional parameters (in real units) to set for O and H atoms and the water molecule to run a rigid TIP4P model with a cutoff Loading Loading @@ -500,6 +499,13 @@ LJ epsilon, sigma of OH, HH = 0.0 :all(b),p r0 of OH bond = 1.0 theta of HOH angle = 109.47 :all(b),p To use TIP3P with a long-range Coulombic solver (Ewald or PPPM in LAMMPS), the only parameters that change are the partial charge assignments: O charge = -0.8476 H charge = 0.4238 :all(b),p :line 4.10 Coupling LAMMPS to other codes :link(4_10),h4 Loading Loading
doc/Section_howto.html +10 −4 Original line number Diff line number Diff line Loading @@ -432,10 +432,9 @@ angle style of <I>harmonic</I> or <I>charmm</I> should also be used. </P> <P>Currently, only a four-point model for long-range Coulombics is implemented via the LAMMPS <A HREF = "pair_lj.html">pair style lj/cut/coul/long/tip4p</A>. We plan to add a cutoff version in the future. For both models, the bond lengths and bond angles should be held fixed using the <A HREF = "fix_shake.html">fix shake</A> command. lj/cut/coul/long/tip4p</A>. A cutoff version may be added the future. For both models, the bond lengths and bond angles should be held fixed using the <A HREF = "fix_shake.html">fix shake</A> command. </P> <P>These are the additional parameters (in real units) to set for O and H atoms and the water molecule to run a rigid TIP4P model with a cutoff Loading Loading @@ -504,6 +503,13 @@ LJ epsilon, sigma of OH, HH = 0.0 <BR> <P>r0 of OH bond = 1.0<BR> theta of HOH angle = 109.47 <BR> </P> <P>To use TIP3P with a long-range Coulombic solver (Ewald or PPPM in LAMMPS), the only parameters that change are the partial charge assignments: </P> <P>O charge = -0.8476<BR> H charge = 0.4238 <BR> </P> <HR> <A NAME = "4_10"></A><H4>4.10 Coupling LAMMPS to other codes Loading
doc/Section_howto.txt +10 −4 Original line number Diff line number Diff line Loading @@ -428,10 +428,9 @@ angle style of {harmonic} or {charmm} should also be used. Currently, only a four-point model for long-range Coulombics is implemented via the LAMMPS "pair style lj/cut/coul/long/tip4p"_pair_lj.html. We plan to add a cutoff version in the future. For both models, the bond lengths and bond angles should be held fixed using the "fix shake"_fix_shake.html command. lj/cut/coul/long/tip4p"_pair_lj.html. A cutoff version may be added the future. For both models, the bond lengths and bond angles should be held fixed using the "fix shake"_fix_shake.html command. These are the additional parameters (in real units) to set for O and H atoms and the water molecule to run a rigid TIP4P model with a cutoff Loading Loading @@ -500,6 +499,13 @@ LJ epsilon, sigma of OH, HH = 0.0 :all(b),p r0 of OH bond = 1.0 theta of HOH angle = 109.47 :all(b),p To use TIP3P with a long-range Coulombic solver (Ewald or PPPM in LAMMPS), the only parameters that change are the partial charge assignments: O charge = -0.8476 H charge = 0.4238 :all(b),p :line 4.10 Coupling LAMMPS to other codes :link(4_10),h4 Loading
