hello everyone,
I am using RexMD method for molecular simulations of a nucleic acid, using AMBER 14. I am following the AMBER TUTORIAL page where i have built the structure and started the equillibration dynamics but i am confused with the final production dynamics where tutorial suggested 1 ns run but i want to increase upto 50ns. can you please suggest the variable that i should change to achieve higher time scale?
this is the parameter file from AMBER website.
Equilibration
&cntrl
irest=0, ntx=1,
nstlim=500, dt=0.002,
irest=0, ntt=3, gamma_ln=1.0,
temp0=XXXXX, ig=RANDOM_NUMBER,
ntc=2, ntf=2, nscm=1000,
ntb=0, igb=5,
cut=999.0, rgbmax=999.0,
ntpr=100, ntwx=1000, ntwr=100000,
nmropt=1,
numexchg=1000,
/
&wt TYPE='END'
/
DISANG=ala10_chir.dat