[gmx-users] Warning in the Tabulated potential.
dahal.udaya at gmail.com
Mon Aug 4 20:31:25 CEST 2014
My potential function is little different from the general LJ and
Buckingham potential. Thus instead creating a single table for
r,f,-f',g,-g',h,-h'; I combined all the potential and made f,-f',h,h'=0 and
put the total potential and their derivatives on g and g'.
While running the energy minimization I got warning for all tables as
WARNING: For the 29958 non-zero entries for table 1 in table_C3_IW.xvg the
forces deviate on average 164% from minus the numerical derivative of the
WARNING: For the 29958 non-zero entries for table 1 in table_C3_OP.xvg the
forces deviate on average 183% from minus the numerical derivative of the
I am not sure if this warning is serious or I can proceed ignoring it. I
hope someone who has used tabulated potential can provide some help on it.
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