Running GMIN with MD move steps AMBER: Difference between revisions

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import>Mp466
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import>Mp466
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SLOPPYCONV 1.0D-2
SLOPPYCONV 1.0D-2
TIGHTCONV 1.0D-3
TIGHTCONV 1.0D-3
UPDATES 8000
UPDATES 8000
MAXERISE 0.001
MAXERISE 0.001
STEPS 100 1.0
STEPS 100 1.0
STEP 0.00 0.0
STEP 0.00 0.0
AMBER9 coords.inpcrd inpcrd
AMBER9 coords.inpcrd inpcrd
AMBERMDSTEPS
AMBERMDSTEPS
MAXIT 10000 10000
MAXIT 10000 10000
MAXBFGS 1.0
MAXBFGS 1.0
TEMPERATURE 1.0
TEMPERATURE 1.0
RADIUS 300.0
RADIUS 300.0
DUMPSTRUCTURES
DUMPSTRUCTURES




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




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

Revision as of 12:59, 28 July 2009

 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                 


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


 # 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,
 /