-boun...@gromacs.org] on behalf
of Florian Dommert [domm...@icp.uni-stuttgart.de]
Sent: 14 May 2013 10:22
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] setting up a simulation of an ionic liquid
Hi,
perhaps try for the first 1000-10 steps to set nstlist=1. I also
had very
Dommert [domm...@icp.uni-stuttgart.de]
Sent: 14 May 2013 10:22
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] setting up a simulation of an ionic liquid
Hi,
perhaps try for the first 1000-10 steps to set nstlist=1. I also
had very much trouble with setting up IL systems, but now
..@gromacs.org [gmx-users-boun...@gromacs.org] on behalf
of Justin Lemkul [jalem...@vt.edu]
Sent: 13 May 2013 23:05
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] setting up a simulation of an ionic liquid
On 5/13/13 11:50 AM, Laura Leay wrote:
All,
I've seen a few threads about simul
users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] on behalf
of Justin Lemkul [jalem...@vt.edu]
Sent: 13 May 2013 23:05
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] setting up a simulation of an ionic liquid
On 5/13/13 11:50 AM, Laura Leay wrote:
> All,
>
> I
On 5/13/13 11:50 AM, Laura Leay wrote:
All,
I've seen a few threads about simulations in ionic liquds but have not come
across anything that tells me what settings I should use in my mdp file. The
system is nitric acid which has fully dissociated into NO3- and HO3+. The
simulation will run
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