NWChem Frequently Asked Questions

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# NWChem FAQ ## Molecular Dynamics How do I restart a Molecular Dynamics calculation? How 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 dynamics
The QJDa_md2.rst file will have the final restart information. NWChem | Capabilities | Platforms | Download | User's Manual | Programmer's Manual | Release Notes | FAQ Known Bugs | Support | Tutorial | Contributors | Benchmarks | Search | Mol Sci. Soft. Group | Citation Contact: NWChem Support Updated: February 22, 2005