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exercises:2017_uzh_acpc2:l-j_flu [2017/04/24 11:39] – [Part I: Set up MD simulation] jglanexercises:2017_uzh_acpc2:l-j_flu [2017/05/09 08:57] – [Part IV: Ensembles] jglan
Line 478: Line 478:
 Step up NPT calculation, change the setting in &MD section.   Step up NPT calculation, change the setting in &MD section.  
  
 +  &FORCE_EVAL
 +  ...
 +  STRESS_TENSOR ANALYTICAL
 +  ...
 +  &END FORCE_EVAL
 +  ...
 +  ...
   &MD   &MD
     ENSEMBLE NPT_I                #constant temperature and pressure using an isotropic cell     ENSEMBLE NPT_I                #constant temperature and pressure using an isotropic cell
Line 491: Line 498:
         TIMECON 1000         TIMECON 1000
       &END NOSE       &END NOSE
 +   &END MD
  
 <note> <note>
exercises/2017_uzh_acpc2/l-j_flu.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1