Date: Thu, 23 May 2019 00:08:05 +0530
Hi
I am trying to do QMMM but somehow the temperature has decreased from
300K and sort of stabilized (slightly increasing trend to confess) (i am
trying to keep it to 300K). I don't understand why. I am using AMBER 18
with gaussian09 interface. I am attaching the temperature graph, complete
input file and bit of the output here . I am not getting where i am getting
it wrong.
==========================
Temperature Graph
[image: image.png]
==========================
Input file
&cntrl
imin=0,
ntb=1,
cut=10.0,
ntc=1, ntf=1,
tempi=300.0, temp0=300.0,
ntt=3, gamma_ln=1.0,
nstlim=1000, dt=0.001,
ntpr=1, ntwx=1,ntwr=10,ifqnt=1,
ntr=1,
restraintmask=':1-2', restraint_wt=0.0,
/
&qmmm
iqmatoms=5633,5634,5635,5636,5637,5638,5639,5640,5641,5642,5643,5644,5645,5646,5647,5648,5632,5687,5688,5689,5690,5691,5692,432,433,434,435,436,437,438,439,440,441,5693,5694,5695,5696,5697,5698,5699,5700,5701,5702,5703,5704,5099,5100,5101,5102,5103,5104,5105,5106,5107,5108,5109,5110,1663,1664,1665,1666,1678,1679,1680,1681,1682,1683,1698,1699,1700,1701,1702,1703,1704,1705,1706,1707,1708,1709,1710,1721,1722,1723,1724,1725,1726,1727,
qmcharge=-1,
qmshake=0,
qm_ewald=0, qm_pme=1,
qm_theory='EXTERN',
qmcut=10,
spin=1,
/
&gau
mem = '80GB',
method = 'B3LYP',
basis = '6-31++G(d,p)',
num_threads = 32,
use_template = 0,
/
==========================
Output
------------------------------------------------------------------------------
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 299.82 PRESS =
0.0
Etot = -2598835.1849 EKtot = 45573.5750 EPtot =
-2644408.7600
BOND = 14790.7679 ANGLE = 732.7807 DIHED =
3180.5545
1-4 NB = 1121.7755 1-4 EEL = 15017.2706 VDWAALS =
35416.6030
EELEC = -268637.2200 EHBOND = 0.0000 RESTRAINT =
0.0000
EXTERNESCF= -2446031.2922
Ewald error estimate: 0.3707E-04
------------------------------------------------------------------------------
NSTEP = 1 TIME(PS) = 0.001 TEMP(K) = 299.79 PRESS =
0.0
Etot = -2598839.7522 EKtot = 45569.0078 EPtot =
-2644408.7600
BOND = 14790.7679 ANGLE = 732.7807 DIHED =
3180.5545
1-4 NB = 1121.7755 1-4 EEL = 15017.2706 VDWAALS =
35416.6030
EELEC = -268637.2200 EHBOND = 0.0000 RESTRAINT =
0.0000
EXTERNESCF= -2446031.2922
Ewald error estimate: 0.3707E-04
------------------------------------------------------------------------------
NSTEP = 2 TIME(PS) = 0.002 TEMP(K) = 252.84 PRESS =
0.0
Etot = -2596779.0036 EKtot = 38432.8329 EPtot =
-2635211.8365
BOND = 23793.3247 ANGLE = 831.1033 DIHED =
3189.7533
1-4 NB = 1124.2170 1-4 EEL = 15013.4287 VDWAALS =
35450.6483
EELEC = -268612.2694 EHBOND = 0.0000 RESTRAINT =
0.0000
EXTERNESCF= -2446002.0422
Ewald error estimate: 0.4783E-04
------------------------------------------------------------------------------
....
....
....
.....
NSTEP = 218 TIME(PS) = 0.218 TEMP(K) = 175.89 PRESS =
0.0
Etot = -2587842.0930 EKtot = 26736.4003 EPtot =
-2614578.4933
BOND = 24413.5611 ANGLE = 2031.7390 DIHED =
3471.0512
1-4 NB = 1197.9791 1-4 EEL = 14953.4904 VDWAALS =
30361.5011
EELEC = -245161.6424 EHBOND = 0.0000 RESTRAINT =
0.0000
EXTERNESCF= -2445846.1728
Ewald error estimate: 0.3337E-05
------------------------------------------------------------------------------
NSTEP = 219 TIME(PS) = 0.219 TEMP(K) = 181.44 PRESS =
0.0
Etot = -2588465.7831 EKtot = 27579.6842 EPtot =
-2616045.4674
BOND = 23008.0896 ANGLE = 2027.0936 DIHED =
3470.7034
1-4 NB = 1200.6327 1-4 EEL = 14955.5542 VDWAALS =
30357.7878
EELEC = -245214.4989 EHBOND = 0.0000 RESTRAINT =
0.0000
EXTERNESCF= -2445850.8297
Ewald error estimate: 0.3798E-05
------------------------------------------------------------------------------
NSTEP = 220 TIME(PS) = 0.220 TEMP(K) = 174.02 PRESS =
0.0
Etot = -2587916.3305 EKtot = 26451.7727 EPtot =
-2614368.1032
BOND = 24844.7631 ANGLE = 2016.1339 DIHED =
3470.8005
1-4 NB = 1203.9957 1-4 EEL = 14958.8989 VDWAALS =
30355.7808
EELEC = -245362.3602 EHBOND = 0.0000 RESTRAINT =
0.0000
EXTERNESCF= -2445856.1159
Ewald error estimate: 0.1286E-04
------------------------------------------------------------------------------
==============================================================
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(image/png attachment: image.png)
