Hi Everyone,
I am performing Thermodynamic Integration simulations, investigating
transition of pyrophosphate to methylenediphosphate. During VdW last
step, when pyrophosphate is totally converted into methylene
counterpart, the simulation fails after heating procedure. It turns out
that for unknown reason the TI region calculations fail, yielding
appended heat.out file.
It did not show any error on pyrophosphate decharging process,
calculation ran smoothly.
What can be the reason of such behavior?
Rafal
| TI region 1
NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = NaN PRESS
= 0.0
Etot = NaN EKtot = NaN EPtot =
**************
BOND = 0.0000 ANGLE = 904961.5695 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS =
**************
EELEC = ************** EHBOND = 0.0000 RESTRAINT =
0.0000
DV/DL = **************
------------------------------------------------------------------------------
Softcore part of the system: 1 atoms, TEMP(K) =
**************
SC_Etot= *********** SC_EKtot= *********** SC_EPtot =
417.3418
SC_BOND= 0.0000 SC_ANGLE= 417.3418 SC_DIHED =
0.0000
SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000
SC_EEL = 0.0000
SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS=
0.0000
SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV =
0.0000
------------------------------------------------------------------------------
| TI region 2
NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = NaN PRESS
= 0.0
Etot = NaN EKtot = NaN EPtot =
**************
BOND = 0.0000 ANGLE = 904961.5695 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS =
**************
EELEC = ************** EHBOND = 0.0000 RESTRAINT =
0.0000
DV/DL = **************
------------------------------------------------------------------------------
Softcore part of the system: 3 atoms, TEMP(K) =
**************
SC_Etot= *********** SC_EKtot= *********** SC_EPtot =
864.6928
SC_BOND= 0.0000 SC_ANGLE= 864.6928 SC_DIHED =
0.0000
SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000
SC_EEL = 0.0000
SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS=
0.0000
SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV =
0.0000
------------------------------------------------------------------------------
My input:
heating
&cntrl
imin = 0, nstlim = 10000, irest = 0, ntx = 1, dt = 0.002, ntwprt = 7375,
ntt = 1, temp0 = 300.0, tempi = 50.0, tautp = 1.0,
ntc = 2, ntf = 1,
ntb = 1,
ioutfm = 1, iwrap = 1,
ntwe = 1000, ntwx = 1000, ntpr = 1000, ntwr = 5000,
nmropt = 1,
ntr = 1, restraint_wt = 5.00,
restraintmask='!:WAT & !.H=',
icfe = 1, clambda = 1.0, scalpha = 0.5, scbeta = 12.0,
logdvdl = 0,
timask1 = ':1', timask2 = ':2',
ifsc=1, scmask1=':1.O', scmask2=':2.C1,H11,H12', crgmask=':1.O |
:2.C1,H11,H12'
/
&ewald
/
&wt
type='TEMP0',
istep1 = 0, istep2 = 8000,
value1 = 50.0, value2 = 300.0
/
&wt type = 'END'
/
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Received on Wed Apr 14 2021 - 02:00:02 PDT
