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fireball_18.02_ambertools_17 [2018/02/15 12:33]
jesus
fireball_18.02_ambertools_17 [2018/02/15 12:40]
jesus
Line 18: Line 18:
   ​   ​
  
-Download AmberTools17.tar+Download AmberTools17.tar ​from http://​ambermd.org/​
  
   tar -xvf AmberTools17.tar   tar -xvf AmberTools17.tar
Line 35: Line 35:
   make   make
  
-===== Run an Example =====+====== Run an Example ​======
  
  
   cd $FIREBALLHOME/​progs/​QMMM/​thym_qmmm   cd $FIREBALLHOME/​progs/​QMMM/​thym_qmmm
 +  wget http://​fireball.ftmc.uam.es/​Fdata_HCNO.tar.gz
 +  tar -xvf  Fdata_HCNO.tar.gz ​
   mpdboot   mpdboot
-  mpiexec -n 1 -env I_MPI_DEVICE sock $FIREBALLHOME/​progsfireball_server+  mpiexec -n 1 -env I_MPI_DEVICE sock $FIREBALLHOME/​progs/​fireball_server
   mpiexec -n 1 -env I_MPI_DEVICE sock $AMBERHOME/​bin/​sander.MPI -O -i amber.in -o outmd -p thym_qmmm.prmtop -c thym_qmmm.inpcrd -x  answer.mdcrd -r answer.rst   mpiexec -n 1 -env I_MPI_DEVICE sock $AMBERHOME/​bin/​sander.MPI -O -i amber.in -o outmd -p thym_qmmm.prmtop -c thym_qmmm.inpcrd -x  answer.mdcrd -r answer.rst
  
  
  
fireball_18.02_ambertools_17.txt ยท Last modified: 2018/03/22 19:21 (external edit)