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
