[gmx-users] how to build up fixed connections? how to simulate no electrostatics?

[David Mobley]

Maybe this is naive, but:
(a) Are you using pressure regulation? (If so, with which barostat?)
(b) How do you know what you expect the pressure to be?
(c) By "fixed connections", do you mean fixed bond lengths? Are you
doing this using constraints?

David

On 8/13/07, Nicolas Schmidt <nicolas-schmidt at gmx.de> wrote:
> Hey everybody.
>
> I'm still trying to biuld up a bulk of 2CLJ-molecules (ethane). I just wanna use fixed connections in-between the CH3-"atoms" and no eletrostatics during the simulation. I posted my .itp-file several times along my .top-file and my used .mdp-file. Though the simulation runs fine I'm unhappy with the results, cause pressure is higher than I expect it to be.
>
> Since Mark told me, I'm not simulating fixed connections I'd like to ask if ANYBODY could help me with that.
>
> Thanks in advance
>
> Nicolas
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