[gmx-users] Coul-SR:SOL-SOL

Nicolas Sapay nsapay at ucalgary.ca
Wed Sep 3 20:08:30 CEST 2008

Nicolas Sapay wrote:
> Justin A. Lemkul wrote:
>> Vitaly Chaban wrote:
>>> Thank you very much!
>>> So what energy is described by Coul-SR:SOL-SOL? And by LJ-SR?
>>> Lennard-Jones-short range..? What is it?
>> I'm not 100% sure, as I've never had a need to break down energy 
>> terms in this level of detail, personally.  My guess would be that 
>> the SR contributions would come from short-range cutoffs, i.e. those 
>> that come from neighborsearching.  The LR contributions would be, for 
>> example, from PME.
> The contribution of the PME to the electrostatics is called 
> "Coul.-recip." in the g_energy output. AFAIR, The short-range part is 
> calculated every step while the long-range part should be calculated 
> every  nstlist steps. Check chapters 3 and 4 of the manual :)
Sorry, I realize I was not super clear. The contribution of the PME 
should be reparted between Coul-LJ (real space) and Coul-recip 
(reciproqual space). Coul-SR should be the contribution of pairs within 
the cutoff (rcoulomb)

>> If I've missed it, someone please correct me.
>> -Justin
>>> JAL> Vitaly Chaban wrote:
>>>>> Hello,
>>>>> Please give me a hint what 'SR' in
>>>>> Coul-SR:SOL-SOL
>>>>> mean? It's in g_energy when it asks to select terms for analysis.
>>> JAL> SR = short-range
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> 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

-------------- next part --------------
A non-text attachment was scrubbed...
Name: nsapay.vcf
Type: text/x-vcard
Size: 282 bytes
Desc: not available
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20080903/fb13a366/attachment.vcf>

More information about the gromacs.org_gmx-users mailing list