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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1653 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-03-20 15:32:33 +00:00
parent 08e197abc7
commit 4b237db3de
26 changed files with 122 additions and 100 deletions
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6
src/fix_nvt_sllod.cpp
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@ -109,7 +109,7 @@ void FixNVTSlodd::initial_integrate(int vflag)
v[i][0] = v[i][0]*factor + dtfm*f[i][0] - dthalf*vdelu[0];
v[i][1] = v[i][1]*factor + dtfm*f[i][1] - dthalf*vdelu[1];
v[i][2] = v[i][2]*factor + dtfm*f[i][2] - dthalf*vdelu[2];
temperature->restore_bias(v[i]);
temperature->restore_bias(i,v[i]);
x[i][0] += dtv * v[i][0];
x[i][1] += dtv * v[i][1];
@ -152,7 +152,7 @@ void FixNVTSlodd::final_integrate()
v[i][0] = v[i][0]*factor + dtfm*f[i][0] - dthalf*vdelu[0];
v[i][1] = v[i][1]*factor + dtfm*f[i][1] - dthalf*vdelu[1];
v[i][2] = v[i][2]*factor + dtfm*f[i][2] - dthalf*vdelu[2];
temperature->restore_bias(v[i]);
temperature->restore_bias(i,v[i]);
}
}
@ -223,7 +223,7 @@ void FixNVTSlodd::initial_integrate_respa(int vflag, int ilevel, int flag)
v[i][0] = v[i][0]*factor + dtfm*f[i][0] - dthalf*vdelu[0];
v[i][1] = v[i][1]*factor + dtfm*f[i][1] - dthalf*vdelu[1];
v[i][2] = v[i][2]*factor + dtfm*f[i][2] - dthalf*vdelu[2];
temperature->restore_bias(v[i]);
temperature->restore_bias(i,v[i]);
}
}