[gmx-users] what's the math algorithm?
Mark.Abraham at anu.edu.au
Fri Nov 18 15:26:20 CET 2011
On 18/11/2011 7:29 AM, Liu, Liang wrote:
> Dear all,
> Assuming I have a some tabulated potentials, table.xvg, tablep.xvg,
> table_P_P.xvg, table_P_C.xvg and so on.
> Also there are non-zero values in the first column of both table.xvg
> and tablep.xvg; while the first column (x), the six column (h(x)) and
> the last column (h'(x)) have non-zero numbers.
> All other columns have only 0. So what's the math behind it? Thanks.
I think I've referred you to the manual sections on tabulated potentials
a couple of times. If I haven't, I have now :-)
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