Running GMIN with MD move steps AMBER

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Revision as of 13:02, 28 July 2009 by import>Mp466
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GMIN input data file

 SLOPPYCONV  1.0D-2              
 TIGHTCONV   1.0D-3              
 UPDATES     8000                
 MAXERISE 0.001                  
 STEPS 100  1.0                  
 STEP  0.00 0.0      
 AMBER9 coords.inpcrd inpcrd          
 AMBERMDSTEPS                    
 MAXIT 10000 10000               
 MAXBFGS   1.0                   
 TEMPERATURE  1.0                
 RADIUS 300.0                    
 DUMPSTRUCTURES                 

GMIN AMBER input min.in

 # Minimization Parameters
  &cntrl
   imin   = 1,
   ncyc = 1,
   maxcyc = 1,
   igb = 2, saltcon=0.1,
   ntb    = 0,
   cut    = 999.0,
   rgbmax = 25.0,
 /

GMIN AMBER input min_md.in

 # MD  Paramaters
  &cntrl
   imin   = 0,
   tempi = 700.0, temp0 = 700.0,
   ntt = 3, gamma_ln = 1.0,
   nstlim = 500, dt = 0.001,
   igb = 2, saltcon = 0.1,
   ntb    = 0,
   ntpr = 350, ntwx = 10,nrespa=1,
   cut    = 999.0,
   rgbmax=8.22,
 /