[gmx-users] Re: Warning when using both LJ and Buckingham non-bonded interaction

[WU Yanbin]

Hi, Everybody,
  And I found that if this simulation is on gromacs3.3, the warning becomes
error.
                                                               Yours
Sincerely,

WU Yanbin

>
>
> Message: 7
> Date: Wed, 13 Jun 2007 21:35:42 -0500
> From: "WU Yanbin" <wuyb02 at gmail.com>
> Subject: [gmx-users] Warning when using both LJ and Buckingham
>         non-bonded      interaction
> To: gmx-users at gromacs.org
> Message-ID:
>         <3b43155a0706131935v39a1c17cl853d38cbddfaa0df at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hi,
>   When I use both LJ and Buckingham non-bonded interaction in my topology
> file, specially like the following:
>   --------------------------------
>       [ nonbond_params ]
>         ; i    j         func          c6           c12
>          OW   OW   1  ...
>         ; i    j       func           a             b            c6
>           C    C    2  ...
>   --------------------------------
>
>   When I run grompp using this topology file, I got such message:
>   --------------------------------
>         WARNING 2 [file "topol.top", line 26]:
>         Trying to add BuckingHam while the default nonbond type is LJ (SR)
>   --------------------------------
>
>   Then is this topology OK? or I need other modifications?
>   Thanks in advance.
>                                                            Yours
> Sincerely,
>
> WU
> Yanbin
>
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