[AMBER] Problem with running Example2 from MCPB.py reference SI file

From: MinYuan <minyuan.mail.ustc.edu.cn>
Date: Sun, 3 Dec 2017 11:25:29 +0800 (GMT+08:00)


I download the ZIP file from SI of MCPB.py reference.

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
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