NWChem FAQMolecular DynamicsHow do I restart a Molecular Dynamics calculation? The restart file that was used to run the "task md dynamics" will contain the updated coordinates if you have a "record rest ###" where ### is some number of steps (like 500). The restart file will have the prefix of the system name used in the md input block. For example, # Start warming solute: initially at 50 K # This file already exists: QJDa_md1.rst" md system QJDa_md1 cutoff 0.9 pme grid 64 order 4 leapfrog equil 0 data 10000 step 0.001 print step 1000 stat 10000 isotherm 50 trelax 0.1 0.1 update pairs 10 center 100 motion 100 record prop 50 record rest 500 record scoor 100 load pairs 20 size 0.75 end task md dynamics # Continue warming solute: at 100 K task shell "cp QJDa_md1.rst QJDa_md2.rst" md system QJDa_md2 cutoff 0.9 pme grid 64 order 4 leapfrog equil 0 data 10000 step 0.001 print step 1000 stat 10000 isotherm 100 trelax 0.1 0.1 update pairs 10 center 100 motion 100 record prop 50 record rest 500 record scoor 100 load pairs 20 size 0.75 end task md dynamicsThe QJDa_md2.rst file will have the final restart information.
Contact: NWChem Support Updated: February 22, 2005 |