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run_3-steps_minimization [2018/06/19 07:04]
root
run_3-steps_minimization [2018/06/19 07:05] (current)
root
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 First, download the three input files needed: First, download the three input files needed:
  
-  * {{:​min1.in|}}. ​Minimization ​of hydrogen atoms only +  * {{:​min1.in|}}. ​Energy minimization ​of hydrogen atoms only 
-  * {{:​min2.in|}}. ​Minimization ​of water molecules and ions +  * {{:​min2.in|}}. ​Energy minimization ​of water molecules and ions 
-  * {{:​min3.in|}}. ​Free minimization of the whole system+  * {{:​min3.in|}}. ​Energy ​minimization of the whole system
  
 Now, let your already prepared files be rec.top and rec.crd. Execute the following sequence of commands:\\ Now, let your already prepared files be rec.top and rec.crd. Execute the following sequence of commands:\\
run_3-steps_minimization.txt · Last modified: 2018/06/19 07:05 by root