Hi,
I download the ZIP file from SI of MCPB.py reference.
http://pubs.acs.org/doi/suppl/10.1021/acs.jcim.5b00674
cd work directory
type command "MCPB.py -i FAJYAR01.in -s 1"
everything goes well,
until the last line of Building models in log:
"Could not find VDW radius for element Os with charge +2, use the one of charge +6"
By the way, there is a sentence in SI:
The VDW radius of Os2+during the Merz-Kollman charge calculation was treated as 1.56Å and was obtained from the VDW parameters for “O6+6”atom typefrom the universal force field (UFF)
Need I do any modification to the input files?
Looking forward to receive your help.
Best wishes
Yuan Min
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Received on Sat Dec 02 2017 - 19:30:02 PST
