Mark Abraham wrote:
Nuri A Temiz wrote:
Dear Mark
The mdp file is how it should be. I also did a cut-off run from the
same starting point and it runs. For the PME i have tried to decrase
the time step to 1 fs. that did not work
either. The protein is exploding and simulations is crashing.
Nuri A Temiz wrote:
Dear Mark
The mdp file is how it should be. I also did a cut-off run from the same
starting point and it runs.
For the PME i have tried to decrase the time step to 1 fs. that did not work
either. The protein is exploding and simulations is crashing.
OK. Take your cutoff
+1100 (EST)
From: "Mark Abraham" <[EMAIL PROTECTED]>
Subject: Re: [gmx-users] lincs contraint failure
To: "Discussion list for GROMACS users"
Message-ID: <[EMAIL PROTECTED]>
Content-Type: text/plain;charset=iso-8859-1
> Dear all
>
> i am trying to simulate a z
> Dear all
>
> i am trying to simulate a zinc-finger peptide using explicit solvent and
g43a1
> forcefield and backbone constraints . I have managed to simulate using
coulomb cut off for electrostatics. But i would also like to simulate
using
> PME. when i run the simulation at step 0 it gives con
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