> Date: Tue, 1 Dec 2009 07:44:51 +1100
> From: mark.abra...@anu.edu.au
> To: gmx-users@gromacs.org
> Subject: Re: [gmx-users] Tabulated potentials make newbies crazy
>
> ms wrote:
> > Mark Abraham ha scritto:
> > > Sorry, I was a bit incomplete
ms wrote:
Mark Abraham ha scritto:
> Sorry, I was a bit incomplete last night. Charge groups are the
fundamental unit for neighbour-searching (3.4.2) to construct lists of
charge groups for nonbonded interactions, which determine lists of
atom-atom interactions. However, the nonbonded interacti
Mark Abraham ha scritto:
> Sorry, I was a bit incomplete last night. Charge groups are the
> fundamental unit for neighbour-searching (3.4.2) to construct lists of
> charge groups for nonbonded interactions, which determine lists of
> atom-atom interactions. However, the nonbonded interactions are
ms wrote:
Dear Mark,
First of all, thanks for your patient and thorough reply!
Mark Abraham ha scritto:
Yeah, that's an unfortunate fact of life. The manual can't be organized
so that everybody finds all the information they want in one location
with the detail they need right now. Using tabul
ms wrote:
Sorry to say I can't help with the larger problem, but I'd like to comment on
this:
The problem is that since I have a single molecule now, and the single
molecule must be neutral, so it must be all a single charge group
("Therefore we have to keep groups of atoms with total char
Dear Mark,
First of all, thanks for your patient and thorough reply!
Mark Abraham ha scritto:
> Yeah, that's an unfortunate fact of life. The manual can't be organized
> so that everybody finds all the information they want in one location
> with the detail they need right now. Using tabulated po
ms wrote:
Hi,
I am really having a hard time figuring out how to use tabulated
potentials correctly.
In general, the information on how to use tables is sparse and scattered
in several points of the manual (ch.5, ch.7, ch.6.7...) -I hope to write
a short howto in the wiki once I get this workin
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