chaban at univer.kharkov.ua
Wed Sep 3 13:21:32 CEST 2008
JAL> I'm not 100% sure, as I've never had a need to break down energy terms in this
JAL> level of detail, personally.
Me too. :)
JAL> My guess would be that the SR contributions would
JAL> come from short-range cutoffs, i.e. those that come from neighborsearching. The
JAL> LR contributions would be, for example, from PME.
I think you are right about it. Let it be so. I've understood what
term I wanted now.
JAL> 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?
>> JAL> Vitaly Chaban wrote:
>>>> Please give me a hint what 'SR' in
>>>> mean? It's in g_energy when it asks to select terms for analysis.
>> JAL> SR = short-range
Vitaly V. Chaban
School of Chemistry
National University of Kharkiv
Svoboda sq.,4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua
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