[AMBER] How to deal with monoatomic ion, such as ILs cation

From: Takuya Uto <t.uto.cc.miyazaki-u.ac.jp>
Date: Fri, 22 Apr 2016 10:29:56 +0900

Dear Sir

 

Currently , I try the simulation using the typical ionic liquid, such as
[BMIM][Cl] etc...

It has followed the TUTORIAL A15. LEaP and minimization works are going
well.

But, I have encountered an error in the MD calculation.

I have it two points that you want to ask .

1. Is it difficult for AMBER software to calculate a large number of
monoatomic ion.

2. Cl- parameters were applied parameters of Li et al . Is this wrong ?

 

Regards.

Takuya Uto

 

 

 

NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 24.24 PRESS =
0.0

Etot = -2461.6391 EKtot = 125.2190 EPtot =
-2586.8582

BOND = 22.7264 ANGLE = 729.3448 DIHED =
74.6309

1-4 NB = 71.3685 1-4 EEL = -517.5268 VDWAALS =
-423.1190

EELEC = -2544.2829 EHBOND = 0.0000 RESTRAINT =
0.0000

---------------------------------------------------------------------------- 
--
 
 
NSTEP =      500   TIME(PS) =       1.000  TEMP(K) =*********  PRESS =
0.0
Etot   = **************  EKtot   = **************  EPtot      =
**************
BOND   =        -0.0000  ANGLE   =    184688.7258  DIHED      =
7322.8481
1-4 NB =         0.0000  1-4 EEL =         0.0003  VDWAALS    =
**************
EELEC  =     -2577.3284  EHBOND  =         0.0000  RESTRAINT  =
0.0000
----------------------------------------------------------------------------
--
 
 
NSTEP =     1000   TIME(PS) =       2.000  TEMP(K) =*********  PRESS =
0.0
Etot   = **************  EKtot   = **************  EPtot      =
**************
BOND   =        -0.0000  ANGLE   =    188853.5435  DIHED      =
7524.3485
1-4 NB =         0.0000  1-4 EEL =         0.0001  VDWAALS    =
**************
EELEC  =     -1385.1898  EHBOND  =         0.0000  RESTRAINT  =
0.0000
----------------------------------------------------------------------------
--
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Received on Thu Apr 21 2016 - 19:00:03 PDT
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