Hi,
I'm working with AMBER12 doing QMMM on a reaction mechanism using Linear
Combination Of Distances (LCOD) using Gaussian 09 to handle the QM part of
the system. I already have run similar systems using DFTD, but due to a
lack of parameters of this latter for some of my new molecules, I'm
switching to Gaussian.
I have reused the input that I was using for QMMM with DFTB and LCOD and I
have modified it according to the inputs in the test folder of the AMBER
distribution. Its runnin for 10 ps with nstlim = 10000 and dt = 0.001
and printing in the mdcrd with ntwx=100. So at the end of the
simmulation I have a mdcrd file with 100 structures, one for each of
the LCOD steps. But now as my calculations proceed
I'm not getting more than 1 structure in the mdcrd (when there should be at
least 4). I'm pasting the input file at the end of the message.
I would really appreciate some help.
Thank you very much,
Claire Coderch
PostDoc Associate
Universidad CEU San Pablo
Madrid. Spain
QMMM
&cntrl
ntx = 5,
irest = 1,
ntrx = 1,
ntxo = 1,
nmropt = 0,
ntpr = 1,
ntwx =100,
ntf = 1,
ntb = 0,
dielc = 1.0,
cut = 9.,
nsnb = 10,
imin = 0,
iwrap = 0,
nstlim = 10000, dt = 0.001,
temp0 = 300.0, tempi = 300.0,
ntt = 0,
vlimit = 20.0,
ntc = 1,
tol = 0.00001,
comp=44.6,
jfastw=0, nscm=1000,
ifqnt=1
/
&qmmm
iqmatoms= 1840,1841,1842,1843,1844,1845,1846,1847,1848,1849,1850,1857,1858,1859,1860,1861,1862,1863,1864,1865,1899,1900,1901,1902,1903,1904,1905,1906,1907,1908,1909,1984,1985,1986,1987,1988,1989,1990,1991,1992,1993,1994,2550,2551,2552,2553,2554,2555,2556,2557,2558,2559,2560,2561,2562,2563,2564,2565,2566,2567,2568,2569,2570,2571,2572,2573,2574,2575,2576,2577,2578,2579,2580,2581,2582,2583,2584,2585,2586,2587,2588,2589,2590,2591,2592,2593,2594,2595,2596,2597,2598,2599,2600,2601,2602,2608,2609,2610,2611,2612,2613,2614,2615,2616,
qm_theory='EXTERN',
qmcharge = +1,
writepdb= 1,
verbosity=0,
/
&gau
basis = '6-31G(d,p)',
charge = +1,
spin_mult = 1,
scf_conv = 3,
num_threads = 8,
use_template = 0,
/
ncsu_smd
output_file = 'smd_1.txt'
output_freq = 100
variable
type = LCOD
i = (1864,2591,2591,2590)
path = (0.95,-0.95)
r = (1.0,-1.0)
harm = (750.0)
end variable
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Received on Fri Nov 08 2013 - 02:00:04 PST
