Dear all,
I am trying to re-calculate the energies under Lambda=0.005 using the
trajectory under Lambda=0. I want to use imin5 to print out
'single-point' energy under Lambda=0.005 with sander, -y can be used to
specify this trajectory then. So other parameters should be kept
consistent except the value of Lambda. But when I use the input file of
imin=5 to calculate the One-step energy with setting ifsc=1, I will saw
'error in reading namelist cntrl' in the output file. Without setting
ifsc=1, calculation will be performed normally.
My imin5 input file is written as:
minimization
&cntrl
imin = 5,
maxcyc = 1,
ioutfm = 1,
ntf = 1,
cut = 12,
clambda = 0.005,
ifsc=1,
/
And my TI/MBAR input file is written as:
NPT production, NPT
&cntrl
imin = 0, ntx = 5, irest = 1,
ntpr = 1000, ntwr = 1000, ntwx = 1000,
ntf = 1, ntc = 2,
ntb = 2, cut = 12.0,
nstlim = 20000000, dt = 0.001,
temp0 = 300.0, ntt = 3, gamma_ln = 2,
ntp = 1, pres0 = 1.0, taup = 2.0,
icfe=1, clambda = 0,
ifsc=1, ifmbar=1,
bar_l_min=0.0,bar_l_max=1.0,
timask1=':91',timask2='',
scmask1=':91',scmask2='',
nmropt=1,
/
&wt
type='END',
/
DISANG=dist1.rst
I can also set bar_l_incr=0.005 to get the energy under Lambda=0.005,
but the amount of Lambda energies in output file would be very huge.
Anyone did this before? Can imin5 calculate the soft-core energy in TI?
And How?
Thanks ahead for the helps.
Wei Liu
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Received on Wed Dec 23 2015 - 01:30:04 PST
