[gmx-developers] regd do_fnbf() non bonded interaction calculation
araghuna at uiuc.edu
Wed Feb 4 16:22:18 CET 2004
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?
---- 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
>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.
>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
>> Could anyone suggest ideas abt any one of these problems?
>> 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
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Anjan V. Raghunathan
Graduate Research Assistant
Computational Electronics Group
3213 Beckman Institute,
Univ. of Illinois at Urbana-Champaign.
E-mail:araghuna at uiuc.edu
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