https://sourceforge.net/p/iphigenie/wiki/Examples/Recent changes to ExamplesenTue, 13 Jan 2015 18:14:34 -0000https://sourceforge.net/p/iphigenie/wiki/Examples/<div class="markdown_content"><pre>--- v6 +++ v7 @@ -12,14 +12,12 @@ │   └── TIP3P_33327 ├── PMM-MD │   └── PURE_WATER -│   └── TL6P -│   ├── TL6P_11431 -│   ├── TL6P_2133 -│   └── TL6P_33327 +│   └── TL4P +│   └── TL4P_1500 ├── QMMM-MD -│ ├── H2O_dimer : DFT/TL6P hybrid water dimer (donor: QM, acceptor: MM, and vice versa) -│ ├── H2O_in_TL6P : one DFT water in 2095 TL6P waters -│ └── H2PO4 : the phosphate ion H2PO4- solvated in different water models +│ ├── hybriddimer_TL4P : DFT/TL4P hybrid water dimer +│ ├── H2O_in_TL4P : one DFT water in 1499 TL4P water models +│ └── ALDI_TL4P : Alanine dipeptide in 3898 TL4P water models ├── GEOOPT : geometry optimization │ └── TIP3P_DIMER ├── EXT_DYN @@ -31,5 +29,5 @@ Note on QMMM examples: The needed pseudopotential files can be downloaded from http://cpmd.org/. Currently the following pseudopotential files are needed from pseudo_extlib.tar.gz: -H_MT_BLYP.psp, H_MT_BP.psp, O_MT_BP.psp, O_SPRIK_BLYP.psp, P_MT_BLYP.psp. +H_MT_BLYP.psp, H_MT_BP.psp, O_MT_BP.psp, O_SPRIK_BLYP.psp, P_MT_BLYP.psp, N_MT_BLYP.psp. Set your $PP_LIBRARY_PATH environment variable to the folder containing these files. </pre> </div>MagnusTue, 13 Jan 2015 18:14:34 -0000https://sourceforge.net33320e94fc32212b7cf9ffc8ad3c27e2e366960d