Difference between revisions of "Running GMIN with MD move steps AMBER"
Jump to navigation
Jump to search
import>Mp466 |
import>Mp466 |
||
| Line 1: | Line 1: | ||
| − | |||
| − | 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 |
|
| − | 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 |
|
| − | 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 13:59, 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, /