[gmx-developers] regd do_fnbf() non bonded interaction calculation

[Anjan Raghunathan]

Hi,
   Thanks for the suggestion.Will go with it.
 One more Q...
Suppose I need to change the particle itself that is being simulated during the run of the simulation.
For example, suppose potassium is being simulated in a fluid and after a particular time or region I'd like to make it some other particle say sodium.(Though this is artificial I really would like to know if this procedure is possible).
   So basically, how can I change the LJ parameters and the charge of the particle inside the code in GROMACS?

thanks,
Anjan


---- Original message ----
>Date: Wed, 4 Feb 2004 09:54:01 +0100
>From: Erik Lindahl <lindahl at csb.stanford.edu>  
>Subject: Re: [gmx-developers] regd do_fnbf() non bonded interaction calculation  
>To: gmx-developers at gromacs.org
>
>Hi,
>
>If you want all electrostatics switched off (including 1,4-interactions 
>between bonded neighbors) the easiest solution is probably to just 
>select a very big value for epsilon_r in the input file (say 1e20) , 
>since all electrostatic energies and forces are divided by it.
>
>Cheers,
>
>Erik
>
>On Feb 4, 2004, at 12:13 AM, Anjan Raghunathan wrote:
>
>> Hi all,
>>     I'd like to know if there is a way to switch off the electrostatic 
>> calculation (short range) that is done in do_fnbf() function called 
>> from force() function(Retain the other non bonded interaction 
>> calculations though).
>>
>>     Actually I need to go to this complication as I need to actually 
>> prevent the coulomb part calculation(just want the non electrostatics 
>> interaction to be calculated), though there are charges present in the 
>> system.
>>
>>      Could anyone suggest ideas abt any one of these problems?
>>
>> thanks
>> Anjan
>> _______________________________________
>>
>> Anjan V. Raghunathan
>> Graduate Research Assistant
>> Computational Electronics Group
>> 3213 Beckman Institute,
>> Univ. of Illinois at Urbana-Champaign.
>>
>> E-mail:araghuna at uiuc.edu
>> Off: 217-244-1964
>> Res: 217-355-5418
>> _______________________________________________
>> gmx-developers mailing list
>> gmx-developers at gromacs.org
>> http://www.gromacs.org/mailman/listinfo/gmx-developers
>> Please don't post (un)subscribe requests to the list. Use the
>> www interface or send it to gmx-developers-request at gromacs.org.
>
>_______________________________________________
>gmx-developers mailing list
>gmx-developers at gromacs.org
>http://www.gromacs.org/mailman/listinfo/gmx-developers
>Please don't post (un)subscribe requests to the list. Use the 
>www interface or send it to gmx-developers-request at gromacs.org.
_______________________________________

Anjan V. Raghunathan
Graduate Research Assistant
Computational Electronics Group
3213 Beckman Institute,
Univ. of Illinois at Urbana-Champaign.

E-mail:araghuna at uiuc.edu 
Off: 217-244-1964
Res: 217-355-5418