On 13/10/2011 12:35 AM, Nuno Azoia wrote:
I know that from the beginning. That's why I found very strange the
increasing on the system volume. My initial setup have a density of
~400g/L, and for liquid chloroform is ~1400g/L.
Using gromacs-4.5 I get densities of about 200 after 750ps simulation
t
I know that from the beginning. That's why I found very strange the
increasing on the system volume. My initial setup have a density of
~400g/L, and for liquid chloroform is ~1400g/L.
Using gromacs-4.5 I get densities of about 200 after 750ps simulation
time, and using 4.0 I get almost 500 after 1n
On 12/10/2011 8:04 PM, Nuno Azoia wrote:
Thank you Mark for your answer!
I agree with you when you say that the high pressure is not itself a
problem. To avoid that problem I change my system from 1000 molecules
to 27000 molecules, and the pressure change from several thousands to
several hundre
Thank you Mark for your answer!
I agree with you when you say that the high pressure is not itself a
problem. To avoid that problem I change my system from 1000 molecules
to 27000 molecules, and the pressure change from several thousands to
several hundreds bar.
What I found very strange was the i
On 12/10/2011 2:22 AM, Nuno Azoia wrote:
Hello!
I found something very strange while making a CHCl3 box using gromacs-4.5.5.
A look the mailing list, the manual and some release notes for
gromacs-4.5 and I couldn't found the answer for my problem. It's
possible that I'm doing something wrong, bu
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