Actually I want to calculate the binding free energy of a dimer. And the
command for the 3drism is as follows
rism3d.snglpnt --pdb beta-fr1.pdb --prmtop beta10.prmtop --traj traj1.nc
--buffer 45.0 --closure KH --guv betaAB1 --entropicDecomp --polarDecomp
--xvv SPC_NaCl.xvv
it is running properly with some warnings .
|WARNING> Entropy decomposition is an undocumented, experimental feature.
|WARNING> Turn off entropicDecomp unless you know exactly what you are
doing.
WARNING> Input Xvv file version < 1.000.
WARNING> Not performing energy/entropy decomposition or temperature
derivatives.
I just want to know how to remove these warnings to get correct output.
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Received on Fri Aug 28 2020 - 05:30:03 PDT
