Hello:
I am using the following setup for MMPBSA.py calculation, but I got
countless warnings:
&pb
fillratio=4.0, istrng=0,
inp = 1, radiopt = 0, indi = 2.0,
/
Warning: cavity_surften=0.0378 not recommended for inp=1, switching to
inp=1 default value: 0.0050
Warning: cavity_offset=-0.5692 not recommended for inp=1, switching to
inp=1 default value: 0.000
Warning: sprob=.557 not recommended for inp=1, switching to inp=1
default value: 1.400
I am just wondering can we safely ignore them?
thx
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Received on Fri Jul 17 2015 - 08:30:03 PDT
