Viewing molecular orbitals read from Molden files can be a problem in case the basis set elements are not in the same order as the atoms. Submitted by Molekel Admin posted on Thursday, August 16, 2007 Since however this change is going to take some time we decided to postpone it until after the release of Molekel 5.2. Meshes will be saved in a standard format like OBJ or other standard. Molecules will be saved in one of the standard molecular file formats (probably just a copy of the original file). one workspace.molekel file containing a list of all the surfaces/molecules/settings files one file per molecule containing per-molecule settings (animation mode, rendering properties etc.) one file per surface containing surface geometry and rendering properties one file per molecule containing molecule structure information Submitted by Molekel Admin posted on Thursday, July 19, 2007Īctually we started looking into that a while ago, one of the problem is that saving all the information (settings + mesh data) to one single file may result in huge file sizes, it's a problem to deal with versions and it's not easy to extend so we are thinking of saving the entire workspace to a user specified directory with: I'm not much of a C++ programmer, so if anyone could give any suggestions about what I can do to fix this, please let me know. usr/local/src/molekel/molekel-5.1/src/utility/OBMSMSFormat.cpp:111: error: `os' was not declared in this scope usr/local/src/molekel/molekel-5.1/src/utility/OBMSMSFormat.cpp:111: error: `ostream' was not declared in this scope usr/local/src/molekel/molekel-5.1/src/utility/OBMSMSFormat.cpp: In member function `virtual bool OBMSMSFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': Building CXX object CMakeFiles/Molekel.dir/utility/OBMSMSFormat.o I'm trying to compile molekel 5.1.1 on RedHat Enterprise Linux 4.5 (64-bit.) I think I have all of the prerequisite packages working successfully, but I get an error when running "gmake" to build molekel: Submitted by Peter Ruprecht posted on Thursday, May 24, 2007
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