[gmx-users] Re:Using virtual site

[Mark Abraham]

I mean simulate a single CO in a box. Then CO-with-vsite in a box. If you
can do that, then a bunch of problems are known to be solved. Leaping in
the deep end with a complex system means you don't know where the trouble
comes from when you have it.

Mark


On Wed, May 1, 2013 at 8:45 AM, 라지브간디 <rajiv at kaist.ac.kr> wrote:

> Dear Mark,
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> You mean do the CO simulation and then add V-site upon production run?
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> Could you please more specific, what has to be done to avoid this error?
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> On Fri, Apr 26, 2013 at 6:16 PM, ���������� <rajiv at kaist.ac.kr> wrote:
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> Maybe your starting configuration of atoms is too broken to be useful.
> Maybe you have some interaction on atom 2513 that doesn't work.
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> Make a simple system of CO work, then do CO+vsite. Then apply those lessons
> to your complex system.
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> Mark
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