Re: Unexpected Energy values - Reg

From: Brian Radak (brian.radak_at_gmail.com)
Date: Wed Sep 05 2018 - 08:15:40 CDT

This is not a huge mystery. You have a massive VDW interaction, probably
owing to bad contacts. You should minimize more or choose a better starting
configuration.

HTH,
BKR

P.S. Is your system supposed to be devoid of bonded terms?

On Wed, Sep 5, 2018 at 8:10 AM Mani Kandan <manikandand5110_at_gmail.com>
wrote:

> Dear all,
>
> Two Graphene Layer was created using vmd nanotube builder and
> combined to form slit channels. When I running my minimization and NVT
> simulations, the Energy, Pressure values are shown as 9999999999.9999
>
> PRESSURE: 21 -3.45458e+07 3317.24 -2007.29 1989.51 189231 5105.1 -2005.44
> 4143.3 1.16373e+16
> GPRESSURE: 21 -3.45593e+07 2050.37 -2415.39 3768.41 176282 5625.99
> -340.701 5086.34 1.16373e+16
> ENERGY: 21 0.0000 0.0000 0.0000
> 0.0000 -395430.9198 9999999999.9999 0.0000
> 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999
> 9999999999.9999 0.0000 9999999999.9999 9999999999.9999
> 1876545.5140 9999999999.9999 9999999999.9999
>
>
>
> How can I resolve these problem? I combined two layers using
> psfgen in vmd. Kindly help in these regards.
>
>
> With Regards,
>
> MANIKANDAN D
>

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