DL-FIND on CHC Server
This is a description of DL-FIND on CHC server, with which you can perform MEP (Minimum Energy Potential) Search between 2 geometric points. It can also find a path similar to IRC. Therefore, one can locate TS too. In this description, therefore, I use the isomerization of hydrogen peroxide as an example. 1. Add the following line in your .cshrc setenv LD_LIBRARY_PATH /home/share/lib Also add /home/share/local/sbin to your path. Finally, run ascr script to prepare the temporary scratch file directories on all the compute nodes. 2. Due to the many files generated by DL-FIND, you should create a directory for each project. Check /home/cchoi/dl-find/test/H2O2 directory. 3. Optimize the two structures (reactant and product) Check /home/cchoi/dl-find/test/H2O2/reactant.inp and product.inp 4. Put the the two optimized geometries in *.xyz file. Be careful! The xyz format is different from that of GAMESS. The * in this case is peroxide. But it should be different for different