Could you paste your .top file and the command your add ions? Maybe the Cl-
ion was also added when you added Na+ ion?
On Tue, Jun 12, 2012 at 1:18 PM, tarak karmakar tarak20...@gmail.comwrote:
Dear All ,
I am facing problem in matching the coordinates number in this two files,
em.gro and
Dear Chris
Thanks again for your reply.
On Sat, Jun 2, 2012 at 10:52 PM, Christopher Neale
chris.ne...@mail.utoronto.ca wrote:
I suspect that you can find an equation to relate the surface tension to
the ratio of the pressure along z to the pressure along xy that is required
to maintain
Sorry for my carelessness. Before nose-hoover, Parrinello-Rahman, I have
done v-rescale, berendsen already. tau_t = 0.1, tau_p = 0.5.
Hugh.
On Sat, Jun 2, 2012 at 12:43 PM, Mark Abraham mark.abra...@anu.edu.auwrote:
On 2/06/2012 1:11 PM, Klniu wrote:
Dear Gromacs users,
I am doing
Dear Gromacs users,
I have do simulation of surfactant at oil/water interface for a long time.
But I find it too difficult to get a reasonable interfacial tension. The
key question is the pcoupltype.
My system:
Box size: 3.0 * 3.0 * 13
Molecule Number: decane 230, water 2041
pcoupltype =
Dear Chris:
Thank you for your help. Maybe I can try it as this. First set x and y
fixed by setting compressibility = 0 4.5e-0.5 until the system
reaching equilibrium and then release. If it sounds reasonable. I am
trying to do it.
Dear Hugh:
I can't answer your question, but I can address the
Very thank you for your suggestion and being so kind. I will write a new
detailed subject and explain my purpose.
On Sat, Jun 2, 2012 at 10:23 AM, Christopher Neale
chris.ne...@mail.utoronto.ca wrote:
No, the point is that the equilibrium surface area is near zero in the
context of PBC and
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