Running GMIN with MD move steps AMBER
Revision as of 12:58, 28 July 2009 by import>Mp466
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,
/