AMBER Archive (2009)

Subject: [AMBER] problem with cutoff

From: Yunjie Zhao (yjzhao.wh_at_gmail.com)
Date: Sun May 03 2009 - 22:53:00 CDT

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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