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Commit 5346afb5 authored by Mattia Livraghi's avatar Mattia Livraghi
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Add amber input files

parent 44489166
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equi.in 0 → 100644
Langevin, shake off
&cntrl
imin = 0,
irest = 1,
nmropt = 0,
ntx = 5,
ntb = 2,
ntp = 1,
pres0 = 1.0,
cut = 10.0,
ntc = 2,
ntf = 2,
temp0 = 300.0,
ntt = 3,
ig = -1
gamma_ln = 2
nstlim = 10000, dt = 0.002
ntpr = 500, ntwx = 100, ntwr = 10000,
ioutfm = 1
&end
Keep MOL fixed
10.0
RES 1 1
END
END
heat.in 0 → 100644
Langevin, NVT Heating
&cntrl
imin = 0,
irest = 0,
nmropt = 1,
ntx = 1,
ntb = 1,
ntp = 0,
pres0 = 1.0,
nsnb = 25,
cut = 10.0,
ntc = 2,
ntf = 2,
tempi = 0.0,
temp0 = 300.0,
ntt = 3,
ig = -1
gamma_ln = 2
nstlim = 5000, dt = 0.002
ntpr = 500, ntwx = 500, ntwr = 1000,
ioutfm = 1
/
&wt TYPE='TEMP0', istep1=0, istep2=10000, value1=0.0, value2=300.0, /
&wt TYPE='TEMP0', istep1=10001, istep2=12500, value1=300.0, value2=300.0, /
&wt TYPE='END' /
positional restraints during heating
10.0
RES 1 1
END
END
min.in 0 → 100644
Minimisation. step1: water
&cntrl
imin = 1
maxcyc = 4000
ncyc = 2000
ntb = 1
cut = 10.0
ntxo = 1
&end
Keep MOL fixed
10.0
RES 1
END
END
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