Output file : 1L2Y_micro.out_GB000
Sidechain potential file :
- /users/aks255/newUNRES/unres/PARAM/scinter_GB.parm
- SCp potential file : /users/aks255/newUNRES/unres/PARAM/scp.parm
+ /users/pk376/unres-git/unres/PARAM/scinter_GB.parm
+ SCp potential file : /users/pk376/unres-git/unres/PARAM/scp.parm
Electrostatic potential file :
- /users/aks255/newUNRES/unres/PARAM/electr_631Gdp.parm
+ /users/pk376/unres-git/unres/PARAM/electr_631Gdp.parm
Cumulant coefficient file :
- /users/aks255/newUNRES/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
+ /users/pk376/unres-git/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
Torsional parameter file :
- /users/aks255/newUNRES/unres/PARAM/torsion_631Gdp.parm
+ /users/pk376/unres-git/unres/PARAM/torsion_631Gdp.parm
Double torsional parameter file :
- /users/aks255/newUNRES/unres/PARAM/torsion_double_631Gdp.parm
- SCCOR parameter file : /users/aks255/newUNRES/unres/PARAM/sccor_pdb_shelly.dat
+ /users/pk376/unres-git/unres/PARAM/torsion_double_631Gdp.parm
+ SCCOR parameter file : /users/pk376/unres-git/unres/PARAM/sccor_pdb_shelly.dat
Bond & inertia constant file :
- /users/aks255/newUNRES/unres/PARAM/bond_AM1.parm
+ /users/pk376/unres-git/unres/PARAM/bond_AM1.parm
Bending parameter file :
- /users/aks255/newUNRES/unres/PARAM/theta_abinitio.parm
+ /users/pk376/unres-git/unres/PARAM/theta_abinitio.parm
Rotamer parameter file :
- /users/aks255/newUNRES/unres/PARAM/rotamers_AM1_aura.10022007.parm
+ /users/pk376/unres-git/unres/PARAM/rotamers_AM1_aura.10022007.parm
Threading database :
- /users/aks255/newUNRES/unres/PARAM/patterns.cart
+ /users/pk376/unres-git/unres/PARAM/patterns.cart
--------------------------------------------------------------------------------
********************************************************************************
United-residue force field calculation - parallel job.
=================================== Timing ===================================
- MD calculations setup: 1.17188E-02
- Energy & gradient evaluation: 2.61488E+02
+ MD calculations setup: 3.90625E-03
+ Energy & gradient evaluation: 2.58785E+02
Stochastic MD setup: 0.00000E+00
Stochastic MD step setup: 0.00000E+00
- MD steps: 2.89031E+02
+ MD steps: 2.91344E+02
============================ End of MD calculation ===========================
CG processor 0 is finishing work.
- Total wall clock time 289.093750000000 sec
+ Total wall clock time 298.027343750000 sec