Before you execute production runs,
How about relaxing the system more carefully?
For example, use a smaller integration steps (0.01 ps)
and NVT simulation:
NPT simulation might make steric crash
and cause anomalous energy raise,
If the system is not sufficiently 'relaxed'.
My best,
IK
> -----Original Message-----
> From: Takuya Uto [mailto:t.uto.cc.miyazaki-u.ac.jp]
> Sent: Friday, April 22, 2016 10:46 AM
> To: amber.ambermd.org.
> Subject: [AMBER] How to deal with monoatomic ion, such as ILs anion
>
> 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
>
>
>
> With the previous post , I had the wrong title . The cations and anions was
> wrong .
>
>
>
> 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 - 19:00:08 PDT
