[gmx-users] SR coulomb and LR Coulomb

[Hector Martinez-Seara Monne]

Thanks Erik,

now is clear

lindahl at sbc.su.se wrote:

> Hi,
>
> On Mar 30, 2006, at 1:41 PM, Hector Martinez-Seara Monne wrote:
>
>> Dear Gromacs users,
>>
>> I have what maybe is a silly question. I'm Using PME to perform my  
>> calculations in bilayers and I have a set rcoulomb=1.0. What is the  
>> SR coulomb and LR Coulomb energy in the log file? Can I say that LR  
>> is the coulomb energy contribution of PME and SR is coulomb energy  
>> contribution due to coulomb pairs interactions inside rcoulomb?
>
>
> Almost - SR is the direct space coulomb interaction. This is not the  
> same as the full interaction inside the cutoff, since the PME  
> algorithm gradually switches off direct space interaction from r=0 to  
> the cutoff, and treats the rest in reciprocal space.
>
> Cheers,
>
> Erik
>
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the www 
> interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php