SV: [gmx-users] spc vs. flex_spc

[Sarah Witzke]

Thank you very much for your quick answer Berk!

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Fra: gmx-users-bounces at gromacs.org på vegne af Berk Hess
Sendt: ma 15-02-2010 10:56
Til: Discussion list for GROMACS users
Emne: RE: [gmx-users] spc vs. flex_spc


Hi,

flex_spc is not a reliable water model, never use it for MD.
You should only use it when your initial configuration is so bad that energy
minimization with normal, rigid water molecules crashes.
However, the deviations are so small that after a few picoseconds of MD
with normal spc there will be no memory of the flex_spc initial structure.

Berk

> Date: Mon, 15 Feb 2010 10:38:40 +0100
> From: sawit02 at student.sdu.dk
> To: gmx-users at gromacs.org
> Subject: [gmx-users] spc vs. flex_spc
> 
> Dear gmx-users,
> 
> I am wondering whether or not there is a good reason to use flex_spc during energy minimisation and spc during production run? I guess one would not use flex_spc during a production run as this would decrease the time step needed quite a lot - but is it a good idea to use during EM as the system easier relaxes?
> I know that strictly this is not a gromacs related issue, but if you could say just 'yes' or 'no', I would very much appreciate it.
> 
> Thank you for all your help and quick answers,
> Sarah
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