//www.umsyar.com/wfnbbs/viewtopic.php?id=69 Wed, 22 Aug 2018 13:48:31 +0000 FluxBB //www.umsyar.com/wfnbbs/viewtopic.php?pid=213#p213 You should use quantum chemistry codes such as Gaussian to perform single point energy task based on the structure in .pdb file, the .wfn file can be outputted if you use proper keywords (for example, use "out=wfn" in Gaussian input file. See beginning of Chapter 4 of Multiwfn manual for detail)

]]> Wed, 22 Aug 2018 13:48:31 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=213#p213 //www.umsyar.com/wfnbbs/viewtopic.php?pid=212#p212 How do you converter a pdb file or xsd file to wfn file?

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