That is a very valid point, Mark! and very well said indeed. Yes, you
are absolutely correct that we were in a rush to get to the
"equilibrium" point but it had to be pushed gently.
Thanks,
Sapna
On Mon, Aug 20, 2012 at 7:29 PM, Mark Abraham wrote:
> On 21/08/2012 9:02 AM, Sapna Sarupria wrote:
On 21/08/2012 9:02 AM, Sapna Sarupria wrote:
Thanks Mark.
I also discovered that if I set the value of nstpcoule = 1 explicitly
in my mdp file, it runs with the newer version of Gromacs 4.5.5 which
was not the case earlier.
Yes, default behaviour of this kind of thing has varied over time.
Ag
Thanks Mark.
I also discovered that if I set the value of nstpcoule = 1 explicitly
in my mdp file, it runs with the newer version of Gromacs 4.5.5 which
was not the case earlier.
Can you tell me what this variable does exactly? Will your suggestion
that the initial setup might be faulty still be
On 21/08/2012 8:45 AM, Sapna Sarupria wrote:
Hello All,
I have been having rather bizarre experience with Gromacs and was
wondering if any one can shed some light on what is happening. I am
running simulations of a hydrate + water system (think of hydrate as
ice if you are not familiar with them
Hello All,
I have been having rather bizarre experience with Gromacs and was
wondering if any one can shed some light on what is happening. I am
running simulations of a hydrate + water system (think of hydrate as
ice if you are not familiar with them). So basically I have a simple
solid+liquid sy
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