Running GMIN with MD move steps AMBER
Revision as of 13:02, 28 July 2009 by import>Mp466
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, /