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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8012 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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@ -94,6 +94,9 @@ interpolation "features" you may not like.
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file, and use the "RSQ" or "BITMAP" parameter, so additional interpolation
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is not needed. See discussion below.
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<LI>Make sure that your tabulated forces and tabulated energies are consistent
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(dE/dr = -F) along the entire range of r values.
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<LI>Use as large an inner cutoff as possible. This avoids fitting splines
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to very steep parts of the potential.
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</UL>
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@ -134,6 +137,7 @@ force for individual pair distances. This means that if you want the
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interpolation tables of length Ntable to match exactly what is in the
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tabulated file (with effectively no preliminary interpolation), you
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should set Ntable = Nfile, and use the "RSQ" or "BITMAP" parameter.
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The internal table abscissa is RSQ (separation distance squared).
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</P>
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<P>All other parameters are optional. If "R" or "RSQ" or "BITMAP" does
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not appear, then the distances in each line of the table are used
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@ -145,6 +149,7 @@ values in regions of large gradients.
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and <I>rhi</I>. If specified, the distance associated with each energy and
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force value is computed from these 2 values (at high accuracy), rather
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than using the (low-accuracy) value listed in each line of the table.
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The distance values in the table file are ignored in this case.
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For "R", distances uniformly spaced between <I>rlo</I> and <I>rhi</I> are
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computed; for "RSQ", squared distances uniformly spaced between
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<I>rlo*rlo</I> and <I>rhi*rhi</I> are computed.
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@ -89,6 +89,9 @@ Use {N} in the pair_style command equal to the "N" in the tabulation
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file, and use the "RSQ" or "BITMAP" parameter, so additional interpolation
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is not needed. See discussion below. :l
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Make sure that your tabulated forces and tabulated energies are consistent
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(dE/dr = -F) along the entire range of r values. :l
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Use as large an inner cutoff as possible. This avoids fitting splines
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to very steep parts of the potential. :l,ule
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@ -129,6 +132,7 @@ force for individual pair distances. This means that if you want the
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interpolation tables of length Ntable to match exactly what is in the
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tabulated file (with effectively no preliminary interpolation), you
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should set Ntable = Nfile, and use the "RSQ" or "BITMAP" parameter.
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The internal table abscissa is RSQ (separation distance squared).
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All other parameters are optional. If "R" or "RSQ" or "BITMAP" does
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not appear, then the distances in each line of the table are used
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@ -140,6 +144,7 @@ If used, the parameters "R" or "RSQ" are followed by 2 values {rlo}
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and {rhi}. If specified, the distance associated with each energy and
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force value is computed from these 2 values (at high accuracy), rather
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than using the (low-accuracy) value listed in each line of the table.
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The distance values in the table file are ignored in this case.
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For "R", distances uniformly spaced between {rlo} and {rhi} are
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computed; for "RSQ", squared distances uniformly spaced between
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{rlo*rlo} and {rhi*rhi} are computed.
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