Running GMIN with MD move steps AMBER

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Revision as of 12:58, 28 July 2009 by import>Mp466
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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


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


  1. 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,

/