[AMBER] H-REMD

From: Dr. MANAS MONDAL <manas.pku.edu.cn>
Date: Fri, 3 Nov 2017 18:53:22 +0800 (GMT+08:00)

Hi,
I am trying to do umbrella sampling with REMD. Is COM_DISTANCE reaction coordinates will work in AMBER14 ?
I want to use the following input file HREMD simulation:

NVT production for 4.8 Ang
 &cntrl
  ntx = 1, irest = 0,
  nstlim = 5000, dt = 0.002,
  irest=0, ntt=3, gamma_ln=5.0,
  temp0 = 300.0,
  ntc=2, ntf=2, nscm=1000,
  ntb=1, ntp=0
  cut=10.0,
  ntpr = 500, ntwr = 1000, ntwx = 1000,
  numexchg=500,
/

  ncsu_pmd
   output_file = 'pmd_12.txt'
   output_freq = 50
   cv_file = 'cv_12.in'
 end ncsu_pmd
/
 &wt
 type='END',
 &end


 cv file
  &colvar
   cv_type = 'COM_DISTANCE'
   cv_i = 168,169,171,173,174,177,178,179,231,232,234,236,237,240,241,242,514,515,517,518,519,520,521,523,524,527,528,577,578,580,581,582,583,584,586,587,590,591,0,547,548,550,552,553,556,557,558,0
   anchor_position = 0.4
   anchor_strength = 10.0
/

Please suggest.
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Received on Fri Nov 03 2017 - 04:00:04 PDT
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