Adding several minima obtained using GMIN (maybe using BHPT) to min.data

For biomolecules, if you know the global minimum, then try to save (using SAVE keyword in GMIN) minima within 20 kcal/mol of global minimum. The minima are saved in xyz format in “lowest” file. The lowest file can then be renamed as lowest.xyz. In pathdata, use the keyword “ADDMINXYZ lowest.xyz” to create various min.data.info.n files. Concatenate all the min.data.info.n files into one file called allmin.data.info and run PATHSAMPLE again using the keyword “ADDMIN allmin.data.info”. Please note that if you are not using the keyword “CPUS 1” in pathdata, then the number of CYCLES in pathdata should be such that number of minima to be added = CYCLES * number of cores specified in submission script. Usually, we give some extra CYCLES just to be on the safe side. While running PATHSAMPLE with “ADDMINXYZ lowest.xyz” keyword, make sure that odata.addminxyz has the keywords ENDNUMHESS and DUMPDATA specified in it. You should not use NOFRQS as frequencies will not be calculated in this case. Note that frequencies are required if you want to calculate thermodynamic and kinetic properties. Also, make sure your odata.addminxyz just has the minimisation keywords specified and you are not trying to run a double ended search. An example odata.addminxyz file when using AMBER potential is

DEBUG
REOPTIMISEENDPOINTS
BFGSMIN 1.0D-6
NOCISTRANS
LPERMDIST 11 0.5 5.0 0.06
NOHESS                                                                                                                          ENDNUMHESS                                                                    
GEOMDIFFTOL 0.3                                                                
EDIFFTOL 1.0D-4
DUMPDATA
AMBER12 start