Dear Amber users,
Using Amber 9, I am trying to do molecular simulations with GB implicit
solvent model. I have done a cut-off to distinguish short-range and
long-range interactions. Now I am trying to distinguish the vdw and
electrostatic interactions, such as cutoff of vdw with 6 angstrom and
cutoff of electrostatic with 9 angstrom. How can I do this? Can anyone tell
me how to write the input file?
My input file:
MD Generalised Born simulation
&cntrl
imin = 0, ntb =0,
igb = 1, ntpr = 10000, ntwx = 10000,
ntt = 3,gamma_ln = 1.0,
tempi = 300.0, temp0 = 300.0,
nstlim = 10000000, dt = 0.001,
cut = 9
/
Thanks!
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Received on Wed May 20 2009 - 14:24:17 PDT
