[apbs-users] Focusing Example with mg-manual

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Murga, Leonel

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May 22, 2017, 10:10:08 AM5/22/17
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Hello,


Is there an example where I could see how a focusing calculation is set up manually (that is,using mg-manual)? Thanks!


Leonel

Baker, Nathan

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May 26, 2017, 8:43:37 PM5/26/17
to Murga, Leonel, apbs-...@lists.sourceforge.net

Hello –

 

There are quite a few examples provided with APBS:

 

https://github.com/Electrostatics/apbs-pdb2pqr/blob/97f30efa09bdc7274feadbe15c89179a14bea25a/apbs/examples/membrane/memv.in

https://github.com/Electrostatics/apbs-pdb2pqr/blob/97f30efa09bdc7274feadbe15c89179a14bea25a/apbs/examples/pka-lig/apbs-mol-surf.in

https://github.com/Electrostatics/apbs-pdb2pqr/blob/97f30efa09bdc7274feadbe15c89179a14bea25a/apbs/examples/pka-lig/apbs-mol-vdw.in

https://github.com/Electrostatics/apbs-pdb2pqr/blob/97f30efa09bdc7274feadbe15c89179a14bea25a/apbs/examples/pka-lig/apbs-smol-surf.in

https://github.com/Electrostatics/apbs-pdb2pqr/blob/97f30efa09bdc7274feadbe15c89179a14bea25a/apbs/examples/pka-lig/apbs-smol-vdw.in

https://github.com/Electrostatics/apbs-pdb2pqr/blob/97f30efa09bdc7274feadbe15c89179a14bea25a/apbs/examples/solv/apbs-mol.in

https://github.com/Electrostatics/apbs-pdb2pqr/blob/97f30efa09bdc7274feadbe15c89179a14bea25a/apbs/examples/solv/apbs-smol.in

https://github.com/Electrostatics/apbs-pdb2pqr/blob/97f30efa09bdc7274feadbe15c89179a14bea25a/apbs/examples/FKBP/1d7h-dmso-mol.in

https://github.com/Electrostatics/apbs-pdb2pqr/blob/97f30efa09bdc7274feadbe15c89179a14bea25a/apbs/examples/FKBP/1d7h-dmso-smol.in

https://github.com/Electrostatics/apbs-pdb2pqr/blob/97f30efa09bdc7274feadbe15c89179a14bea25a/apbs/examples/FKBP/1d7i-dss-mol.in

 

Thanks,

 

-- 

Nathan Baker

Advanced Computing, Mathematics, and Data Division — Pacific Northwest Natl Lab

Division of Applied Mathematics — Brown University

+1-509-375-3997 — http://go.usa.gov/xWY9Y

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